inchi
stringlengths 17
86
| smiles
stringlengths 1
28
| rotational_constant_a
float64 0
620k
| rotational_constant_b
float64 0.34
438
| rotational_constant_c
float64 0.33
283
| dipole_moment
float64 0
29.6
| polarizability
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zero_point_energy
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| heat_capacity
float64 6
47
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C4H6N2/c1-4(2-5)3-6-4/h6H,3H2,1H3/t4-/m1/s1 | CC1(CN1)C#N | 5.87456 | 3.17277 | 2.45596 | 4.9191 | 50.81 | -0.2743 | 0.0226 | 0.2969 | 541.8201 | 0.096715 | -265.399968 | -265.393944 | -265.393 | -265.429201 | 21.524 |
InChI=1S/C5H6O/c1-3-5(2)4-6-5/h1H,4H2,2H3/t5-/m1/s1 | CC1(CO1)C#C | 6.03973 | 3.14206 | 2.43199 | 1.7508 | 52.23 | -0.2616 | 0.0263 | 0.2879 | 548.2216 | 0.094019 | -269.176124 | -269.169791 | -269.168847 | -269.205558 | 22.957 |
InChI=1S/C4H5NO/c1-4(2-5)3-6-4/h3H2,1H3/t4-/m1/s1 | CC1(CO1)C#N | 5.99149 | 3.23476 | 2.47902 | 3.8379 | 47.2 | -0.3007 | 0.0031 | 0.3038 | 525.818 | 0.083704 | -285.281032 | -285.275044 | -285.2741 | -285.310299 | 20.903 |
InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2 | NC1(CC1)C#N | 5.89466 | 3.14775 | 2.48009 | 3.0748 | 51.03 | -0.2722 | 0.029 | 0.3012 | 537.6808 | 0.09733 | -265.408147 | -265.402167 | -265.401223 | -265.437265 | 21.894 |
InChI=1S/C5H6O/c1-2-5(6)3-4-5/h1,6H,3-4H2 | OC1(CC1)C#C | 6.13748 | 3.07004 | 2.45758 | 1.2031 | 52.54 | -0.2424 | 0.035 | 0.2774 | 544.2268 | 0.094491 | -269.176442 | -269.170213 | -269.169268 | -269.205661 | 23.372 |
InChI=1S/C4H5NO/c5-3-4(6)1-2-4/h6H,1-2H2 | OC1(CC1)C#N | 6.09849 | 3.15469 | 2.5059 | 3.5524 | 47.42 | -0.2828 | 0.0136 | 0.2964 | 521.6025 | 0.084237 | -285.282853 | -285.276998 | -285.276054 | -285.311886 | 21.226 |
InChI=1S/C5H8O/c1-5(4-6)2-3-5/h4H,2-3H2,1H3 | CC1(CC1)C=O | 5.91437 | 3.00538 | 2.3965 | 2.9392 | 54.61 | -0.2482 | -0.0141 | 0.2341 | 572.0979 | 0.118497 | -270.439135 | -270.432679 | -270.431735 | -270.468877 | 23.265 |
InChI=1S/C4H7NO/c1-4(3-6)2-5-4/h3,5H,2H2,1H3/t4-/m0/s1 | CC1(CN1)C=O | 6.11932 | 3.04137 | 2.41582 | 3.0447 | 50.74 | -0.2483 | -0.0234 | 0.2249 | 553.6489 | 0.107129 | -286.477365 | -286.471021 | -286.470076 | -286.507087 | 22.432 |
InChI=1S/C4H6O2/c1-4(2-5)3-6-4/h2H,3H2,1H3/t4-/m1/s1 | CC1(CO1)C=O | 6.21253 | 3.0959 | 2.43202 | 2.2978 | 47.26 | -0.2592 | -0.0374 | 0.2218 | 538.1677 | 0.094183 | -306.358581 | -306.352296 | -306.351351 | -306.388334 | 21.75 |
InChI=1S/C4H6O2/c5-3-4(6)1-2-4/h3,6H,1-2H2 | OC1(CC1)C=O | 6.6913 | 3.03598 | 2.50133 | 2.375 | 48.35 | -0.2519 | -0.0315 | 0.2204 | 528.8623 | 0.094927 | -306.364186 | -306.358187 | -306.357242 | -306.393465 | 21.796 |
InChI=1S/C5H10O/c1-5(4-6)2-3-5/h6H,2-4H2,1H3 | CC1(CO)CC1 | 5.32426 | 2.84956 | 2.38565 | 1.3206 | 56.77 | -0.2616 | 0.0757 | 0.3373 | 610.3779 | 0.142009 | -271.618137 | -271.611049 | -271.610104 | -271.648484 | 25.913 |
InChI=1S/C4H9NO/c1-4(3-6)2-5-4/h5-6H,2-3H2,1H3/t4-/m0/s1 | CC1(CO)CN1 | 5.30044 | 2.98932 | 2.47639 | 2.1168 | 52.8 | -0.2463 | 0.0724 | 0.3186 | 582.3057 | 0.13149 | -287.663174 | -287.656474 | -287.65553 | -287.693286 | 24.487 |
InChI=1S/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3/t4-/m1/s1 | CC1(CO)CO1 | 5.44881 | 3.03126 | 2.49382 | 1.7232 | 49.21 | -0.2611 | 0.081 | 0.3421 | 566.509 | 0.118491 | -307.545713 | -307.539052 | -307.538108 | -307.575814 | 23.915 |
InChI=1S/C6H12/c1-3-6(2)4-5-6/h3-5H2,1-2H3 | CCC1(C)CC1 | 5.14779 | 2.74148 | 2.30804 | 0.1151 | 63.52 | -0.2627 | 0.0859 | 0.3486 | 658.7763 | 0.165551 | -235.696677 | -235.689426 | -235.688482 | -235.727158 | 27.138 |
InChI=1S/C5H10O/c1-3-5(2)4-6-5/h3-4H2,1-2H3/t5-/m0/s1 | CCC1(C)CO1 | 5.34711 | 2.88729 | 2.39735 | 1.7595 | 56.33 | -0.2587 | 0.0877 | 0.3465 | 616.3779 | 0.141536 | -271.623066 | -271.616004 | -271.61506 | -271.653614 | 25.512 |
InChI=1S/C5H10O/c1-2-5(6)3-4-5/h6H,2-4H2,1H3 | CCC1(O)CC1 | 5.61124 | 2.75377 | 2.3805 | 1.3751 | 56.44 | -0.2519 | 0.0723 | 0.3242 | 618.4343 | 0.141819 | -271.621836 | -271.614856 | -271.613912 | -271.652038 | 26.023 |
InChI=1S/C5H10O/c1-5(6-2)3-4-5/h3-4H2,1-2H3 | COC1(C)CC1 | 5.26363 | 3.09609 | 2.52678 | 1.104 | 56.8 | -0.245 | 0.0897 | 0.3348 | 596.0747 | 0.141327 | -271.611366 | -271.604301 | -271.603357 | -271.641692 | 25.705 |
InChI=1S/C4H8O2/c5-3-4(6)1-2-4/h5-6H,1-3H2 | OCC1(O)CC1 | 5.94194 | 2.85945 | 2.4711 | 2.0651 | 49.73 | -0.2421 | 0.0639 | 0.306 | 568.4896 | 0.1187 | -307.544316 | -307.537691 | -307.536747 | -307.574152 | 24.458 |
InChI=1S/C5H8O/c1-4-2-3-5(4)6/h4H,2-3H2,1H3/t4-/m0/s1 | CC1CCC1=O | 4.70272 | 3.90423 | 2.33651 | 2.6766 | 53.75 | -0.2374 | -0.0163 | 0.2211 | 567.3641 | 0.118901 | -270.447268 | -270.440964 | -270.44002 | -270.477179 | 22.502 |
InChI=1S/C4H7NO/c1-3-2-5-4(3)6/h3H,2H2,1H3,(H,5,6)/t3-/m0/s1 | CC1CNC1=O | 5.09171 | 3.88977 | 2.43681 | 3.5654 | 50.52 | -0.2452 | 0.0373 | 0.2825 | 539.0137 | 0.108515 | -286.517094 | -286.510925 | -286.509981 | -286.54679 | 21.625 |
InChI=1S/C4H7NO/c1-3-2-6-4(3)5/h3,5H,2H2,1H3/t3-/m0/s1 | CC1COC1=N | 5.19024 | 3.89243 | 2.45819 | 2.5239 | 50.92 | -0.2615 | 0.0284 | 0.2899 | 537.9634 | 0.108616 | -286.493052 | -286.487128 | -286.486184 | -286.522434 | 21.067 |
InChI=1S/C4H6O2/c1-3-2-6-4(3)5/h3H,2H2,1H3/t3-/m0/s1 | CC1COC1=O | 5.28041 | 3.90606 | 2.48055 | 3.9998 | 46.04 | -0.2726 | 0.0099 | 0.2825 | 521.9194 | 0.096641 | -306.397746 | -306.391983 | -306.391039 | -306.427029 | 20.03 |
InChI=1S/C4H7NO/c1-3-4(6)2-5-3/h3,5H,2H2,1H3/t3-/m1/s1 | CC1NCC1=O | 4.90898 | 3.93292 | 2.38617 | 2.556 | 50.49 | -0.2421 | -0.0238 | 0.2182 | 545.7113 | 0.107628 | -286.484904 | -286.478789 | -286.477845 | -286.514513 | 21.712 |
InChI=1S/C4H6O2/c1-3-4(5)2-6-3/h3H,2H2,1H3/t3-/m1/s1 | CC1OCC1=O | 5.12788 | 3.90547 | 2.45414 | 0.9705 | 46.89 | -0.2575 | -0.0323 | 0.2252 | 525.6219 | 0.094977 | -306.365166 | -306.359174 | -306.35823 | -306.394728 | 20.774 |
InChI=1S/C4H7NO/c1-5-3-2-4(5)6/h2-3H2,1H3 | CN1CCC1=O | 4.92227 | 4.22037 | 2.37488 | 3.6013 | 51.94 | -0.2414 | 0.0394 | 0.2809 | 542.8932 | 0.108561 | -286.514923 | -286.508751 | -286.507807 | -286.544706 | 21.114 |
InChI=1S/C3H6N2O/c4-2-1-6-3(2)5/h2,5H,1,4H2/t2-/m0/s1 | NC1COC1=N | 5.33196 | 3.90126 | 2.45716 | 1.33 | 47.4 | -0.2491 | 0.0196 | 0.2687 | 518.7658 | 0.097893 | -302.535621 | -302.529817 | -302.528873 | -302.564883 | 20.618 |
InChI=1S/C3H5NO2/c4-2-1-6-3(2)5/h2H,1,4H2/t2-/m0/s1 | NC1COC1=O | 5.44207 | 3.89064 | 2.47394 | 2.9069 | 42.57 | -0.2481 | 0.0012 | 0.2493 | 503.6554 | 0.085902 | -322.439472 | -322.433831 | -322.432887 | -322.468624 | 19.618 |
InChI=1S/C4H6O2/c5-3-1-2-4(3)6/h3,5H,1-2H2/t3-/m0/s1 | OC1CCC1=O | 4.87211 | 4.14032 | 2.44584 | 2.1771 | 46.67 | -0.2509 | -0.0284 | 0.2226 | 517.5463 | 0.095379 | -306.368494 | -306.362423 | -306.361478 | -306.398118 | 21.28 |
InChI=1S/C3H5NO2/c5-2-1-4-3(2)6/h2,5H,1H2,(H,4,6)/t2-/m0/s1 | OC1CNC1=O | 5.28799 | 4.0728 | 2.50583 | 2.5208 | 43.41 | -0.2475 | 0.0204 | 0.2679 | 495.5449 | 0.08494 | -322.436757 | -322.430835 | -322.429891 | -322.46623 | 20.351 |
InChI=1S/C3H5NO2/c4-3-2(5)1-6-3/h2,4-5H,1H2/t2-/m0/s1 | OC1COC1=N | 5.38555 | 4.06938 | 2.52801 | 1.2035 | 43.85 | -0.2717 | 0.0123 | 0.284 | 494.7347 | 0.084855 | -322.412936 | -322.407158 | -322.406214 | -322.44232 | 19.922 |
InChI=1S/C3H4O3/c4-2-1-6-3(2)5/h2,4H,1H2/t2-/m0/s1 | OC1COC1=O | 5.55098 | 4.00493 | 2.53231 | 3.0125 | 39.11 | -0.2674 | -0.0058 | 0.2616 | 481.5842 | 0.072889 | -342.315546 | -342.309972 | -342.309028 | -342.344721 | 18.879 |
InChI=1S/C6H12/c1-5-3-4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6+ | CC1CCC1C | 4.34218 | 3.60938 | 2.38799 | 0.1206 | 63.28 | -0.2822 | 0.0842 | 0.3663 | 624.4665 | 0.166462 | -235.696852 | -235.689979 | -235.689035 | -235.726894 | 25.85 |
InChI=1S/C5H10O/c1-4-2-3-5(4)6/h4-6H,2-3H2,1H3/t4-,5+/m0/s1 | CC1CCC1O | 4.44325 | 3.84688 | 2.49161 | 1.3078 | 56.23 | -0.2522 | 0.0751 | 0.3274 | 575.9494 | 0.142966 | -271.622539 | -271.615882 | -271.614937 | -271.652386 | 24.662 |
InChI=1S/C5H10O/c1-4-3-6-5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1 | CC1COC1C | 4.43292 | 3.8862 | 2.44563 | 1.7671 | 56.23 | -0.2398 | 0.085 | 0.3248 | 585.5983 | 0.142555 | -271.620997 | -271.61422 | -271.613276 | -271.651656 | 24.15 |
InChI=1S/C4H8O2/c1-3-4(5)2-6-3/h3-5H,2H2,1H3/t3-,4-/m1/s1 | CC1OCC1O | 4.53978 | 4.15272 | 2.54101 | 2.3269 | 49.4 | -0.2442 | 0.0626 | 0.3069 | 539.14 | 0.118783 | -307.544728 | -307.538101 | -307.537157 | -307.575262 | 23.068 |
InChI=1S/C4H8O2/c5-3-1-2-4(3)6/h3-6H,1-2H2/t3-,4+ | OC1CCC1O | 4.68086 | 3.99775 | 2.60447 | 1.022 | 49.03 | -0.2476 | 0.0591 | 0.3067 | 529.6164 | 0.11984 | -307.55036 | -307.544139 | -307.543195 | -307.579988 | 22.931 |
InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h2H,1H2,(H2,4,5,6) | N=C1CN=CN1 | 8.5241 | 3.71634 | 2.63002 | 3.4388 | 48.64 | -0.2323 | -0.0049 | 0.2275 | 470.3702 | 0.08707 | -281.491976 | -281.486859 | -281.485915 | -281.520391 | 18.459 |
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2 | O=C1CC=CC1 | 7.38256 | 3.60727 | 2.49744 | 2.5958 | 50.91 | -0.2409 | -0.0164 | 0.2245 | 502.2039 | 0.096841 | -269.263802 | -269.258575 | -269.257631 | -269.292553 | 19.177 |
InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1,3H,2H2,(H,5,6) | O=C1CC=CN1 | 8.19502 | 3.72327 | 2.60109 | 3.246 | 47.64 | -0.2165 | -0.0013 | 0.2152 | 473.5305 | 0.08615 | -285.335887 | -285.330807 | -285.329863 | -285.364182 | 18.76 |
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) | O=C1CN=CN1 | 8.65423 | 3.76058 | 2.66467 | 2.525 | 43.5 | -0.25 | -0.0182 | 0.2318 | 452.4227 | 0.075083 | -301.395982 | -301.391168 | -301.390224 | -301.424079 | 17.274 |
InChI=1S/C3H3NO2/c5-3-1-4-2-6-3/h2H,1H2 | O=C1CN=CO1 | 8.78743 | 3.90713 | 2.7507 | 1.6338 | 39.3 | -0.2793 | -0.0315 | 0.2478 | 433.0637 | 0.062716 | -321.271406 | -321.26687 | -321.265926 | -321.299312 | 15.897 |
InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-2,5H,3H2 | N=C1OCC=C1 | 8.14926 | 3.83837 | 2.65279 | 3.3473 | 50.58 | -0.2462 | -0.0302 | 0.216 | 472.0954 | 0.086685 | -285.311823 | -285.307013 | -285.306068 | -285.339869 | 17.709 |
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 | O=C1CCC=C1 | 7.42718 | 3.57756 | 2.48815 | 3.5709 | 52.33 | -0.2366 | -0.0429 | 0.1938 | 505.106 | 0.097695 | -269.27132 | -269.266149 | -269.265204 | -269.299973 | 18.812 |
InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-2H,3H2,(H,5,6) | O=C1NCC=C1 | 8.13281 | 3.73274 | 2.59999 | 4.2248 | 48.42 | -0.2428 | -0.0263 | 0.2166 | 475.489 | 0.086559 | -285.336744 | -285.331604 | -285.33066 | -285.36533 | 18.405 |
InChI=1S/C4H7NO/c5-4-2-1-3-6-4/h5H,1-3H2 | N=C1CCCO1 | 7.1744 | 3.54699 | 2.53157 | 3.1568 | 50.78 | -0.2549 | 0.0316 | 0.2866 | 515.9607 | 0.110489 | -286.516174 | -286.51087 | -286.509925 | -286.544899 | 19.419 |
InChI=1S/C3H5NO2/c4-3-1-5-2-6-3/h4H,1-2H2 | N=C1COCO1 | 7.91279 | 3.67077 | 2.62431 | 1.8361 | 43.66 | -0.272 | 0.0187 | 0.2907 | 475.1154 | 0.08643 | -322.434119 | -322.429025 | -322.428081 | -322.462711 | 17.785 |
InChI=1S/C3H5NO2/c4-3-5-1-2-6-3/h4H,1-2H2 | N=C1OCCO1 | 7.9234 | 3.7995 | 2.67986 | 4.2769 | 43.85 | -0.2556 | 0.0548 | 0.3105 | 471.4994 | 0.08682 | -322.44415 | -322.439107 | -322.438163 | -322.472719 | 17.613 |
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 | O=C1CCCC1 | 6.60272 | 3.33567 | 2.39369 | 2.8451 | 52.83 | -0.235 | -0.0124 | 0.2226 | 547.0211 | 0.120921 | -270.47247 | -270.466895 | -270.465951 | -270.501576 | 20.712 |
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) | O=C1CCCN1 | 7.16888 | 3.44429 | 2.46252 | 3.7977 | 49.83 | -0.237 | 0.0377 | 0.2747 | 521.6537 | 0.110762 | -286.542391 | -286.536964 | -286.53602 | -286.571234 | 19.794 |
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 | O=C1CCCO1 | 7.26973 | 3.57574 | 2.54917 | 4.3159 | 45.82 | -0.2646 | 0.0149 | 0.2795 | 499.82 | 0.098309 | -306.418503 | -306.413341 | -306.412397 | -306.447148 | 18.482 |
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2 | O=C1CCOC1 | 7.15925 | 3.46557 | 2.4869 | 1.8765 | 46.04 | -0.2439 | -0.0253 | 0.2186 | 504.709 | 0.096958 | -306.386594 | -306.381259 | -306.380315 | -306.415468 | 19.062 |
InChI=1S/C3H4O3/c4-3-1-5-2-6-3/h1-2H2 | O=C1COCO1 | 8.01043 | 3.70601 | 2.64411 | 2.7134 | 38.99 | -0.2775 | -0.0003 | 0.2772 | 459.0271 | 0.074203 | -342.335241 | -342.330282 | -342.329338 | -342.36377 | 16.844 |
InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) | O=C1NCCN1 | 7.69225 | 3.61351 | 2.57546 | 3.9802 | 46.25 | -0.2457 | 0.0629 | 0.3086 | 491.6466 | 0.100038 | -302.599262 | -302.594109 | -302.593165 | -302.627663 | 18.931 |
InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) | O=C1NCCO1 | 7.85701 | 3.72703 | 2.64004 | 4.8739 | 42.52 | -0.2632 | 0.052 | 0.3152 | 473.1926 | 0.087482 | -322.47672 | -322.471693 | -322.470748 | -322.505169 | 17.739 |
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 | O=C1OCCO1 | 8.03253 | 3.84232 | 2.70377 | 5.0601 | 38.98 | -0.2935 | 0.0401 | 0.3336 | 455.3293 | 0.074926 | -342.352279 | -342.34739 | -342.346446 | -342.380838 | 16.45 |
InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3 | CC1=CCCC1 | 6.95584 | 3.02672 | 2.23957 | 0.2336 | 62.6 | -0.2238 | 0.037 | 0.2608 | 609.4914 | 0.144201 | -234.522504 | -234.51632 | -234.515375 | -234.551976 | 22.921 |
InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2H,3-4H2,1H3 | CC1=CCOC1 | 7.64601 | 3.12341 | 2.31329 | 1.8189 | 55.75 | -0.2252 | 0.0249 | 0.2501 | 566.4241 | 0.119949 | -270.43928 | -270.433217 | -270.432273 | -270.468829 | 21.372 |
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 | CC1=NCCO1 | 7.74998 | 3.42753 | 2.48701 | 1.2483 | 50.7 | -0.2399 | 0.0319 | 0.2718 | 530.0606 | 0.109278 | -286.516879 | -286.510983 | -286.510039 | -286.546498 | 20.206 |
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3 | CC1CC=CC1 | 6.71122 | 3.17565 | 2.34459 | 0.1489 | 61.16 | -0.2335 | 0.0313 | 0.2648 | 587.2379 | 0.144419 | -234.516241 | -234.51027 | -234.509326 | -234.545523 | 22.613 |
InChI=1S/C4H7NO/c1-4-2-5-3-6-4/h3-4H,2H2,1H3/t4-/m0/s1 | CC1CN=CO1 | 6.95109 | 3.605 | 2.72215 | 1.8411 | 49.49 | -0.246 | 0.0261 | 0.2721 | 504.1131 | 0.109554 | -286.510514 | -286.504912 | -286.503968 | -286.539796 | 19.819 |
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-2,5-6H,3-4H2 | OC1CC=CC1 | 5.80128 | 3.66753 | 2.83902 | 1.4817 | 53.91 | -0.2461 | 0.0209 | 0.267 | 510.4532 | 0.120948 | -270.441325 | -270.435739 | -270.434794 | -270.470141 | 21.267 |
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3/t6-/m1/s1 | CC1CCC=C1 | 6.66135 | 3.16539 | 2.35961 | 0.1605 | 61.66 | -0.2341 | 0.03 | 0.2642 | 589.2794 | 0.144442 | -234.516409 | -234.510406 | -234.509462 | -234.545692 | 22.655 |
InChI=1S/C4H7NO/c1-4-2-6-3-5-4/h3-4H,2H2,1H3/t4-/m0/s1 | CC1COC=N1 | 7.02791 | 3.53681 | 2.66173 | 1.5301 | 49.75 | -0.2473 | 0.0239 | 0.2712 | 509.7285 | 0.109629 | -286.508233 | -286.502604 | -286.50166 | -286.53756 | 19.822 |
InChI=1S/C5H8O/c1-5-3-2-4-6-5/h2-3,5H,4H2,1H3/t5-/m1/s1 | CC1OCC=C1 | 6.77781 | 3.51016 | 2.61055 | 1.4505 | 55 | -0.2302 | 0.0182 | 0.2484 | 531.8706 | 0.120101 | -270.437636 | -270.4318 | -270.430856 | -270.466917 | 21.19 |
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1,3,5-6H,2,4H2/t5-/m1/s1 | OC1CCC=C1 | 6.1547 | 3.46524 | 2.63178 | 1.7344 | 54.16 | -0.2491 | 0.0142 | 0.2633 | 528.2233 | 0.121083 | -270.441145 | -270.435384 | -270.43444 | -270.470414 | 21.367 |
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 | CC1CCCC1 | 6.22174 | 2.91216 | 2.1948 | 0.0756 | 63.03 | -0.3044 | 0.0828 | 0.3872 | 641.8924 | 0.168121 | -235.723792 | -235.71718 | -235.716236 | -235.754746 | 24.306 |
InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1 | CC1CCCO1 | 6.55719 | 3.16956 | 2.37365 | 1.5053 | 56.51 | -0.2379 | 0.0868 | 0.3246 | 586.3351 | 0.144187 | -271.647465 | -271.641158 | -271.640214 | -271.67776 | 22.689 |
InChI=1S/C5H10O/c1-5-2-3-6-4-5/h5H,2-4H2,1H3/t5-/m0/s1 | CC1CCOC1 | 6.72379 | 3.02517 | 2.29024 | 1.7082 | 56.14 | -0.2381 | 0.0839 | 0.322 | 594.9572 | 0.144241 | -271.642927 | -271.63658 | -271.635636 | -271.673114 | 22.656 |
InChI=1S/C4H8O2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3/t4-/m0/s1 | CC1COCO1 | 7.02085 | 3.30173 | 2.50629 | 1.2942 | 49.23 | -0.2502 | 0.0904 | 0.3406 | 539.3012 | 0.120486 | -307.569255 | -307.563241 | -307.562296 | -307.599195 | 20.939 |
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 | CC1OCCO1 | 7.01872 | 3.42197 | 2.53081 | 1.0448 | 49.6 | -0.2542 | 0.0896 | 0.3439 | 537.0339 | 0.120277 | -307.573371 | -307.567272 | -307.566327 | -307.603679 | 21.023 |
InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 | OC1CCCC1 | 5.20474 | 3.4934 | 2.76418 | 1.3247 | 55.74 | -0.2601 | 0.0738 | 0.3338 | 550.8423 | 0.144785 | -271.648392 | -271.642208 | -271.641264 | -271.678618 | 22.879 |
InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m0/s1 | OC1CCOC1 | 5.60949 | 3.62344 | 2.87618 | 1.5931 | 49.05 | -0.2428 | 0.0712 | 0.314 | 508.516 | 0.120836 | -307.56626 | -307.560326 | -307.559382 | -307.595858 | 21.242 |
InChI=1S/C6H12/c1-4-5(2)6(4)3/h4-6H,1-3H3/t4-,5+,6- | CC1C(C)C1C | 3.56333 | 3.56313 | 2.51002 | 0.0164 | 63.6 | -0.2571 | 0.0841 | 0.3412 | 642.4422 | 0.165387 | -235.694216 | -235.686596 | -235.685652 | -235.725092 | 27.583 |
InChI=1S/C5H10O/c1-3-4(2)5(3)6/h3-6H,1-2H3/t3-,4+,5- | CC1C(C)C1O | 3.86929 | 3.62098 | 2.67648 | 1.3139 | 56.45 | -0.2441 | 0.0725 | 0.3165 | 589.5057 | 0.141848 | -271.61858 | -271.611272 | -271.610327 | -271.649185 | 26.227 |
InChI=1S/C5H11N/c1-4-5(2)6(4)3/h4-5H,1-3H3/t4-,5+,6? | CC1C(C)N1C | 3.88714 | 3.62397 | 2.64105 | 1.3293 | 60.42 | -0.2104 | 0.0826 | 0.293 | 607.6457 | 0.153308 | -251.727102 | -251.719552 | -251.718607 | -251.758017 | 26.797 |
InChI=1S/C4H8O2/c1-2-3(5)4(2)6/h2-6H,1H3/t2-,3+,4- | CC1C(O)C1O | 4.14245 | 3.72097 | 2.84576 | 1.9714 | 49.27 | -0.2301 | 0.0537 | 0.2838 | 539.3304 | 0.118633 | -307.540766 | -307.533965 | -307.53302 | -307.570981 | 24.471 |
InChI=1S/C3H6O3/c4-1-2(5)3(1)6/h1-6H/t1-,2+,3- | OC1C(O)C1O | 4.20573 | 4.20358 | 3.19021 | 0.6618 | 41.57 | -0.2552 | 0.0505 | 0.3058 | 476.1977 | 0.096192 | -343.468335 | -343.462548 | -343.461604 | -343.497233 | 21.828 |
InChI=1S/C6H10/c1-6-3-2-5(6)4-6/h5H,2-4H2,1H3/t5-,6+/m1/s1 | CC12CC1CC2 | 5.88257 | 3.5926 | 2.86567 | 0.3029 | 60.48 | -0.243 | 0.0951 | 0.338 | 542.9521 | 0.143756 | -234.474951 | -234.469056 | -234.468112 | -234.50378 | 22.864 |
InChI=1S/C5H8O/c1-5-2-4(5)3-6-5/h4H,2-3H2,1H3/t4-,5-/m0/s1 | CC12CC1CO2 | 6.0133 | 3.92776 | 3.04795 | 1.6329 | 53.34 | -0.2287 | 0.0868 | 0.3155 | 498.0795 | 0.119588 | -270.392444 | -270.386783 | -270.385839 | -270.421106 | 21.408 |
InChI=1S/C5H8O/c1-5-2-4(5)6-3-5/h4H,2-3H2,1H3/t4-,5-/m1/s1 | CC12CC1OC2 | 6.30494 | 3.69329 | 2.91269 | 1.8852 | 53.11 | -0.2293 | 0.0805 | 0.3098 | 506.8939 | 0.119607 | -270.388222 | -270.382545 | -270.381601 | -270.416941 | 21.353 |
InChI=1S/C5H8O/c1-5-3-2-4(5)6-5/h4H,2-3H2,1H3/t4-,5+/m1/s1 | CC12CCC1O2 | 6.49682 | 3.64898 | 2.93229 | 1.8535 | 53.26 | -0.2442 | 0.0955 | 0.3397 | 508.8551 | 0.119394 | -270.401391 | -270.39568 | -270.394736 | -270.430118 | 21.539 |
InChI=1S/C5H8O/c6-5-2-1-4(5)3-5/h4,6H,1-3H2/t4-,5-/m1/s1 | OC12CC1CC2 | 6.06624 | 3.74807 | 2.96204 | 1.1413 | 53.1 | -0.2475 | 0.0834 | 0.3309 | 499.7541 | 0.120085 | -270.397623 | -270.392001 | -270.391057 | -270.426196 | 21.746 |
InChI=1S/C4H6O2/c5-4-1-3(4)6-2-4/h3,5H,1-2H2/t3-,4+/m1/s1 | OC12CC1OC2 | 6.50004 | 3.85598 | 3.01225 | 2.2569 | 45.92 | -0.2318 | 0.0706 | 0.3024 | 464.135 | 0.095993 | -306.309029 | -306.303682 | -306.302738 | -306.337396 | 20.187 |
InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H | C#CC#CC#C | 619,867.68314 | 1.33455 | 1.33454 | 0.0151 | 72.39 | -0.2465 | -0.0565 | 0.19 | 802.1485 | 0.046718 | -229.615446 | -229.609222 | -229.608278 | -229.639949 | 21.875 |
InChI=1S/C5HN/c1-2-3-4-5-6/h1H | C#CC#CC#N | 0 | 1.34015 | 1.34015 | 4.5941 | 63.48 | -0.284 | -0.085 | 0.199 | 777.4112 | 0.036829 | -245.711897 | -245.706152 | -245.705208 | -245.733762 | 19.266 |
InChI=1S/C4N2/c5-3-1-2-4-6 | N#CC#CC#N | 0 | 1.344106 | 1.344106 | 0 | 55.28 | -0.3277 | -0.1164 | 0.2113 | 754.2424 | 0.027023 | -261.802956 | -261.79743 | -261.796485 | -261.828854 | 17.827 |
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2 | C#CCCC#C | 25.04915 | 1.45902 | 1.40244 | 0.0008 | 57.87 | -0.2615 | 0.0391 | 0.3006 | 799.7895 | 0.093925 | -232.030352 | -232.023466 | -232.022522 | -232.06066 | 24.211 |
InChI=1S/C5H5N/c1-2-3-4-5-6/h1H,3-4H2 | C#CCCC#N | 25.27902 | 1.46993 | 1.41333 | 3.4446 | 52.71 | -0.2821 | 0.0193 | 0.3014 | 773.7747 | 0.083685 | -248.137789 | -248.131277 | -248.130333 | -248.167922 | 22.093 |
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2 | N#CCCC#N | 25.56861 | 1.4803 | 1.4239 | 0.0004 | 47.69 | -0.3397 | -0.0013 | 0.3384 | 748.3461 | 0.073373 | -264.243028 | -264.236876 | -264.235932 | -264.27298 | 20.047 |
InChI=1S/C5H2O/c1-2-3-4-5-6/h1,5H | O=CC#CC#C | 54.35121 | 1.34851 | 1.31587 | 3.248 | 59.66 | -0.275 | -0.0922 | 0.1828 | 801.3233 | 0.047327 | -266.777425 | -266.77129 | -266.770346 | -266.806816 | 20.052 |
InChI=1S/C4HNO/c5-3-1-2-4-6/h4H | O=CC#CC#N | 53.05616 | 1.35517 | 1.32142 | 2.4648 | 51.47 | -0.3053 | -0.1211 | 0.1843 | 776.7874 | 0.03702 | -282.871678 | -282.865901 | -282.864957 | -282.900943 | 17.93 |
InChI=1S/C4H2O2/c5-3-1-2-4-6/h3-4H | O=CC#CC=O | 27.62689 | 1.33139 | 1.32381 | 2.3737 | 48.1 | -0.2894 | -0.0927 | 0.1966 | 801.4852 | 0.0471 | -303.940271 | -303.933923 | -303.932979 | -303.970909 | 19.025 |
InChI=1S/C4H5NO/c1-2-3-6-4-5/h1,4-5H,3H2 | N=COCC#C | 9.41986 | 2.01611 | 1.74724 | 3.3466 | 50.16 | -0.2698 | 0.0135 | 0.2834 | 665.5192 | 0.083043 | -285.242094 | -285.235491 | -285.234547 | -285.272892 | 21.973 |
InChI=1S/C3H4N2O/c4-1-2-6-3-5/h3,5H,2H2 | N=COCC#N | 9.90773 | 2.00413 | 1.75551 | 3.3728 | 45.57 | -0.2899 | -0.0071 | 0.2828 | 646.0972 | 0.07256 | -301.345683 | -301.339414 | -301.33847 | -301.376371 | 20.023 |
InChI=1S/C5H6O/c1-2-3-4-5-6/h1,5H,3-4H2 | O=CCCC#C | 20.3785 | 1.39567 | 1.35792 | 2.1557 | 52.99 | -0.2549 | -0.0302 | 0.2247 | 817.4048 | 0.093631 | -269.20692 | -269.199987 | -269.199043 | -269.238076 | 23.097 |
InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2 | O=CCCC#N | 20.93178 | 1.40036 | 1.36378 | 2.4084 | 48.12 | -0.274 | -0.0464 | 0.2276 | 792.702 | 0.083388 | -285.313674 | -285.307112 | -285.306168 | -285.344659 | 21.004 |
InChI=1S/C4H5NO/c1-2-3-5-4-6/h1,4H,3H2,(H,5,6) | O=CNCC#C | 12.81085 | 1.74827 | 1.68822 | 3.3746 | 49.89 | -0.2561 | 0.0191 | 0.2752 | 691.5345 | 0.083614 | -285.276634 | -285.270024 | -285.269079 | -285.307545 | 22.134 |
InChI=1S/C3H4N2O/c4-1-2-5-3-6/h3H,2H2,(H,5,6) | O=CNCC#N | 11.45832 | 1.83316 | 1.76977 | 3.6197 | 44.97 | -0.2788 | -0.0017 | 0.2772 | 652.22 | 0.073313 | -301.382062 | -301.375865 | -301.37492 | -301.412562 | 20.073 |
InChI=1S/C4H4O2/c1-2-3-6-4-5/h1,4H,3H2 | O=COCC#C | 10.361 | 1.92543 | 1.71402 | 3.7921 | 45.77 | -0.2819 | -0.0051 | 0.2768 | 660.5683 | 0.070779 | -305.145002 | -305.13858 | -305.137636 | -305.175765 | 20.964 |
InChI=1S/C3H3NO2/c4-1-2-6-3-5/h3H,2H2 | O=COCC#N | 11.5039 | 1.86186 | 1.69559 | 3.8224 | 41.37 | -0.3057 | -0.0259 | 0.2797 | 649.8622 | 0.060309 | -321.247305 | -321.241236 | -321.240291 | -321.277891 | 19.01 |