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/C3H5NO2/c4-3-6-2-1-5/h1,3-4H,2H2 | N=COCC=O | 15.05755 | 1.57467 | 1.51807 | 2.1434 | 45.71 | -0.2626 | -0.0461 | 0.2165 | 741.954 | 0.082446 | -322.42132 | -322.414586 | -322.413642 | -322.453432 | 21.086 |
InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 | O=CCCC=O | 18.86105 | 1.34062 | 1.32968 | 0.0008 | 48.98 | -0.2578 | -0.0386 | 0.2193 | 826.9499 | 0.093635 | -306.384286 | -306.377325 | -306.376381 | -306.416352 | 21.865 |
InChI=1S/C3H5NO2/c5-2-1-4-3-6/h2-3H,1H2,(H,4,6) | O=CCNC=O | 12.11679 | 1.70392 | 1.61189 | 3.1684 | 45.39 | -0.2579 | -0.0377 | 0.2203 | 701.3499 | 0.083436 | -322.45625 | -322.449687 | -322.448743 | -322.487435 | 21.048 |
InChI=1S/C3H4O3/c4-1-2-6-3-5/h1,3H,2H2 | O=CCOC=O | 20.75251 | 1.47057 | 1.44259 | 1.8826 | 41.52 | -0.2773 | -0.0513 | 0.226 | 751.1914 | 0.070248 | -342.324182 | -342.31767 | -342.316725 | -342.355599 | 20.074 |
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3 | CC#CC#CC | 80.09637 | 1.11623 | 1.11623 | 0.0009 | 71.63 | -0.2265 | 0.0026 | 0.2291 | 1,041.5974 | 0.094213 | -232.0639 | -232.056277 | -232.055333 | -232.096384 | 24.215 |
InChI=1S/C6H6/c1-3-5-6-4-2/h1H,5H2,2H3 | CC#CCC#C | 12.46112 | 1.50218 | 1.36312 | 0.7462 | 59.23 | -0.2479 | 0.0422 | 0.2901 | 849.0499 | 0.093655 | -232.036378 | -232.028964 | -232.028019 | -232.069081 | 24.454 |
InChI=1S/C5H5N/c1-2-3-4-5-6/h4H2,1H3 | CC#CCC#N | 12.89478 | 1.51089 | 1.37546 | 4.0685 | 54.4 | -0.2693 | 0.0206 | 0.2899 | 822.8323 | 0.083392 | -248.143861 | -248.136834 | -248.13589 | -248.176127 | 22.357 |
InChI=1S/C5H6O/c1-2-3-4-5-6/h5H,4H2,1H3 | CC#CCC=O | 16.14416 | 1.34674 | 1.28155 | 2.7868 | 55.38 | -0.2463 | -0.0269 | 0.2194 | 887.4234 | 0.093413 | -269.218553 | -269.211092 | -269.210148 | -269.252047 | 23.348 |
InChI=1S/C3H6N2O/c1-4-2-5-3-6/h2-3H,1H3,(H,4,5,6) | CN=CNC=O | 9.0195 | 2.12799 | 1.74027 | 4.5664 | 52.58 | -0.2408 | -0.0172 | 0.2236 | 680.2345 | 0.095665 | -302.567313 | -302.560613 | -302.559669 | -302.597876 | 22.098 |
InChI=1S/C3H5NO2/c1-4-2-6-3-5/h2-3H,1H3 | CN=COC=O | 31.68669 | 1.43776 | 1.38714 | 4.1826 | 49.06 | -0.2771 | -0.0239 | 0.2532 | 807.2438 | 0.082782 | -322.442708 | -322.436104 | -322.43516 | -322.473001 | 21.182 |
InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3 | CCC#CC#C | 21.91055 | 1.33512 | 1.27835 | 1.2338 | 67 | -0.2405 | -0.0092 | 0.2313 | 897.8437 | 0.094569 | -232.050342 | -232.043419 | -232.042475 | -232.080639 | 24.101 |
InChI=1S/C5H5N/c1-2-3-4-5-6/h2H2,1H3 | CCC#CC#N | 21.9297 | 1.34235 | 1.28507 | 5.2846 | 59.94 | -0.2842 | -0.0374 | 0.2468 | 871.1625 | 0.084479 | -248.151318 | -248.144801 | -248.143857 | -248.18147 | 21.754 |
InChI=1S/C5H4O/c1-2-3-4-5-6/h1,6H,5H2 | OCC#CC#C | 28.31357 | 1.31903 | 1.27032 | 1.9151 | 59.6 | -0.2442 | -0.024 | 0.2202 | 858.0993 | 0.070848 | -267.963366 | -267.956622 | -267.955678 | -267.993506 | 22.78 |
InChI=1S/C4H3NO/c5-3-1-2-4-6/h6H,4H2 | OCC#CC#N | 28.35195 | 1.3265 | 1.27733 | 5.7112 | 52.46 | -0.2849 | -0.0526 | 0.2323 | 831.3517 | 0.060584 | -284.062954 | -284.056563 | -284.055619 | -284.092997 | 20.574 |
InChI=1S/C5H6O/c1-2-3-4-5-6/h5H,2H2,1H3 | CCC#CC=O | 20.01298 | 1.29514 | 1.23498 | 3.9327 | 57.54 | -0.2632 | -0.0579 | 0.2053 | 914.8563 | 0.094355 | -269.216495 | -269.209287 | -269.208342 | -269.248873 | 22.875 |
InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 | OCC#CC=O | 23.98185 | 1.28659 | 1.23046 | 3.9039 | 50.43 | -0.2682 | -0.0625 | 0.2057 | 870.3354 | 0.07066 | -305.129953 | -305.123003 | -305.122059 | -305.161238 | 21.633 |
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3 | CCC#CCC | 14.22676 | 1.26311 | 1.19433 | 0 | 65.82 | -0.239 | 0.0588 | 0.2979 | 1,025.2475 | 0.141612 | -234.484521 | -234.476522 | -234.475578 | -234.518462 | 26.786 |
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3 | CCC#CCO | 12.55557 | 1.27566 | 1.25351 | 1.263 | 58.63 | -0.2418 | 0.0372 | 0.279 | 959.5388 | 0.117895 | -270.39928 | -270.39147 | -270.390525 | -270.432574 | 25.564 |
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 | OCC#CCO | 14.89645 | 1.24544 | 1.24233 | 1.4538 | 51.62 | -0.2515 | 0.0292 | 0.2807 | 921.7788 | 0.09418 | -306.313706 | -306.306114 | -306.305169 | -306.345991 | 24.334 |
InChI=1S/C4H9NO/c1-3-5-4-6-2/h4H,3H2,1-2H3 | CCN=COC | 10.01609 | 1.67405 | 1.47386 | 2.8394 | 57.34 | -0.2447 | 0.0282 | 0.2729 | 829.3437 | 0.129694 | -287.683128 | -287.675482 | -287.674538 | -287.715221 | 25.268 |
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3 | CC#CCCO | 19.69511 | 1.20925 | 1.16405 | 1.514 | 57.94 | -0.2431 | 0.0619 | 0.305 | 987.2389 | 0.117711 | -270.405973 | -270.397985 | -270.397041 | -270.439567 | 25.727 |
InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3 | CCCC#CC | 17.88474 | 1.19749 | 1.15436 | 0.1495 | 65.57 | -0.2397 | 0.0646 | 0.3043 | 1,048.5765 | 0.141123 | -234.48564 | -234.477444 | -234.4765 | -234.519304 | 27.01 |
InChI=1S/C5H8O/c1-3-4-5-6-2/h5H2,1-2H3 | COCC#CC | 21.32017 | 1.26339 | 1.22011 | 0.9061 | 59.21 | -0.2424 | 0.0413 | 0.2837 | 974.5309 | 0.117121 | -270.392759 | -270.384807 | -270.383863 | -270.426097 | 25.219 |
InChI=1S/C4H9NO/c1-3-6-4-5-2/h4H,3H2,1-2H3 | CCOC=NC | 21.2057 | 1.36147 | 1.31075 | 2.8689 | 58.57 | -0.2456 | 0.0272 | 0.2729 | 926.9585 | 0.129432 | -287.689262 | -287.681558 | -287.680614 | -287.721527 | 25.249 |
InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3 | CCCCC#C | 14.85379 | 1.31677 | 1.24669 | 0.835 | 62.82 | -0.2579 | 0.0587 | 0.3166 | 950.8272 | 0.141225 | -234.474613 | -234.466965 | -234.466021 | -234.506066 | 26.865 |
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 | CCCCC#N | 15.21364 | 1.3216 | 1.25359 | 4.1681 | 57.89 | -0.3164 | 0.0376 | 0.354 | 924.0066 | 0.13111 | -250.583643 | -250.576387 | -250.575443 | -250.614891 | 24.704 |
InChI=1S/C4H8N2/c1-2-6-4-3-5/h6H,2,4H2,1H3 | CCNCC#N | 15.53869 | 1.41482 | 1.33271 | 4.2405 | 54.99 | -0.2476 | 0.023 | 0.2706 | 867.8577 | 0.119718 | -266.616319 | -266.609198 | -266.608253 | -266.64743 | 23.932 |
InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3 | CCOCC#C | 15.41191 | 1.48321 | 1.38825 | 1.2818 | 56.58 | -0.2547 | 0.0346 | 0.2893 | 851.4059 | 0.11701 | -270.386138 | -270.378715 | -270.377771 | -270.417487 | 25.17 |
InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 | CCOCC#N | 15.60527 | 1.49376 | 1.39916 | 4.5806 | 51.68 | -0.2825 | 0.0109 | 0.2934 | 824.9588 | 0.106754 | -286.492223 | -286.485166 | -286.484222 | -286.52342 | 23.105 |
InChI=1S/C5H8O/c1-3-4-5-6-2/h1H,4-5H2,2H3 | COCCC#C | 17.75615 | 1.40782 | 1.33715 | 1.0683 | 56.07 | -0.2584 | 0.0547 | 0.3131 | 867.686 | 0.117433 | -270.387395 | -270.379973 | -270.379028 | -270.418719 | 25.054 |
InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3 | COCCC#N | 18.36601 | 1.41178 | 1.34418 | 3.7667 | 51.25 | -0.2751 | 0.0324 | 0.3075 | 842.1422 | 0.107193 | -286.495416 | -286.488353 | -286.487409 | -286.526586 | 22.978 |
InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2 | OCCCC#C | 16.26187 | 1.32932 | 1.25757 | 1.8394 | 55.5 | -0.2594 | 0.0564 | 0.3158 | 894.418 | 0.117709 | -270.393902 | -270.386433 | -270.385489 | -270.425267 | 25.617 |
InChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2 | OCCCC#N | 16.69433 | 1.33442 | 1.26475 | 4.9959 | 50.66 | -0.282 | 0.0354 | 0.3174 | 867.7431 | 0.107556 | -286.502445 | -286.49537 | -286.494426 | -286.533599 | 23.456 |
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 | CCCCC=O | 14.90738 | 1.23565 | 1.20615 | 2.8209 | 58.27 | -0.248 | -0.0188 | 0.2292 | 976.3209 | 0.141084 | -271.652242 | -271.644564 | -271.64362 | -271.684489 | 25.654 |
InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6) | CCCNC=O | 9.17284 | 1.64437 | 1.5162 | 3.6925 | 54.88 | -0.2492 | 0.034 | 0.2832 | 810.6686 | 0.131133 | -287.724713 | -287.717322 | -287.716377 | -287.756983 | 24.754 |
InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 | CCCOC=O | 15.46437 | 1.39898 | 1.37994 | 4.1439 | 51.52 | -0.2771 | 0.0095 | 0.2866 | 860.792 | 0.118294 | -307.596472 | -307.589259 | -307.588314 | -307.62831 | 23.614 |
InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3 | CCOCC=O | 18.93096 | 1.35129 | 1.29188 | 2.899 | 51.36 | -0.2564 | -0.027 | 0.2294 | 890.8485 | 0.11665 | -307.567279 | -307.559743 | -307.558799 | -307.599503 | 24.186 |
InChI=1S/C4H8O2/c1-6-4-2-3-5/h3H,2,4H2,1H3 | COCCC=O | 18.07094 | 1.30977 | 1.28212 | 2.8428 | 51.64 | -0.2544 | -0.0258 | 0.2285 | 896.28 | 0.117214 | -307.563525 | -307.556074 | -307.55513 | -307.595647 | 23.884 |
InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2 | OCCCC=O | 16.56594 | 1.24175 | 1.21031 | 3.2791 | 51.08 | -0.2512 | -0.0209 | 0.2303 | 920.2045 | 0.117582 | -307.571937 | -307.564452 | -307.563508 | -307.604035 | 24.408 |
InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6) | OCCNC=O | 10.82745 | 1.75781 | 1.61458 | 4.0088 | 48.01 | -0.2477 | 0.0352 | 0.2828 | 722.62 | 0.108023 | -323.647099 | -323.640154 | -323.63921 | -323.678439 | 23.171 |
InChI=1S/C3H7NO2/c4-3-6-2-1-5/h3-5H,1-2H2 | OCCOC=N | 10.28968 | 1.73795 | 1.57616 | 3.0286 | 48.93 | -0.27 | 0.0147 | 0.2847 | 745.4967 | 0.107385 | -323.61489 | -323.607894 | -323.60695 | -323.646631 | 23.021 |
InChI=1S/C3H6O3/c4-1-2-6-3-5/h3-4H,1-2H2 | OCCOC=O | 7.43799 | 2.17321 | 1.82085 | 3.2052 | 44.01 | -0.281 | 0.0033 | 0.2843 | 648.7955 | 0.095121 | -343.517848 | -343.511052 | -343.510108 | -343.54935 | 22.123 |
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 | CCCCCC | 14.60008 | 1.12793 | 1.08923 | 0 | 68.01 | -0.3039 | 0.0917 | 0.3957 | 1,142.2706 | 0.188559 | -236.917873 | -236.909445 | -236.908501 | -236.950436 | 29.423 |
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 | CCCCCO | 15.80144 | 1.13541 | 1.09517 | 1.3185 | 60.77 | -0.2614 | 0.0813 | 0.3427 | 1,080.8627 | 0.16513 | -272.837907 | -272.829692 | -272.828748 | -272.870294 | 28.145 |
InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3 | CCCCOC | 16.48602 | 1.20376 | 1.16243 | 1.0198 | 61.48 | -0.2496 | 0.0912 | 0.3409 | 1,051.6942 | 0.164797 | -272.83072 | -272.822537 | -272.821593 | -272.863117 | 27.616 |
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 | CCCOCC | 15.76768 | 1.26349 | 1.21402 | 0.8667 | 61.68 | -0.2481 | 0.0928 | 0.3409 | 1,024.2518 | 0.164575 | -272.836211 | -272.828014 | -272.82707 | -272.868652 | 27.758 |
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3 | CCOCCO | 8.61403 | 1.65582 | 1.48653 | 2.2344 | 54.23 | -0.2599 | 0.0832 | 0.3431 | 833.3905 | 0.14179 | -308.759185 | -308.751559 | -308.750615 | -308.791113 | 25.975 |
InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3 | COCCCO | 18.03364 | 1.21229 | 1.16922 | 2.365 | 54.26 | -0.2515 | 0.078 | 0.3295 | 991.9169 | 0.141312 | -308.749822 | -308.741831 | -308.740887 | -308.78212 | 26.355 |
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3 | COCCOC | 19.04993 | 1.28796 | 1.24432 | 0.0023 | 54.79 | -0.2512 | 0.0848 | 0.336 | 963.7244 | 0.141011 | -308.741915 | -308.733932 | -308.732988 | -308.774251 | 25.869 |
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 | OCCCCO | 17.20216 | 1.14331 | 1.10143 | 0.0002 | 53.58 | -0.2614 | 0.0773 | 0.3388 | 1,019.4799 | 0.141711 | -308.757991 | -308.749984 | -308.74904 | -308.79022 | 26.875 |
InChI=1S/C6H8/c1-2-6-4-3-5-6/h1,6H,3-5H2 | C#CC1CCC1 | 9.7394 | 2.33341 | 2.0649 | 0.7819 | 59.52 | -0.2544 | 0.0501 | 0.3045 | 624.2663 | 0.119752 | -233.25376 | -233.247695 | -233.24675 | -233.283102 | 22.582 |
InChI=1S/C5H6O/c1-2-5-3-4-6-5/h1,5H,3-4H2/t5-/m0/s1 | C#CC1CCO1 | 9.56893 | 2.53695 | 2.27029 | 1.8509 | 51.95 | -0.2535 | 0.0206 | 0.274 | 567.0194 | 0.095784 | -269.170508 | -269.164562 | -269.163618 | -269.200269 | 20.79 |
InChI=1S/C5H6O/c1-2-5-3-6-4-5/h1,5H,3-4H2 | C#CC1COC1 | 10.17573 | 2.39853 | 2.15322 | 1.2731 | 51.72 | -0.2533 | 0.0374 | 0.2907 | 579.431 | 0.095926 | -269.170061 | -269.164157 | -269.163213 | -269.199558 | 20.748 |
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 | N#CC1CCC1 | 9.7226 | 2.37649 | 2.09674 | 4.1766 | 54.24 | -0.3085 | 0.0282 | 0.3367 | 599.6434 | 0.109648 | -249.362379 | -249.35669 | -249.355746 | -249.391553 | 20.406 |
InChI=1S/C4H6N2/c5-3-4-1-2-6-4/h4,6H,1-2H2/t4-/m1/s1 | N#CC1CCN1 | 8.19482 | 2.68797 | 2.48393 | 3.0536 | 50.2 | -0.2526 | 0.0144 | 0.267 | 538.446 | 0.098381 | -265.398572 | -265.392993 | -265.392048 | -265.427692 | 19.583 |
InChI=1S/C4H5NO/c5-3-4-1-2-6-4/h4H,1-2H2/t4-/m1/s1 | N#CC1CCO1 | 9.33153 | 2.61233 | 2.34471 | 4.2848 | 46.71 | -0.2807 | -0.0024 | 0.2783 | 539.6838 | 0.085545 | -285.275928 | -285.270351 | -285.269407 | -285.30544 | 18.731 |
InChI=1S/C4H5NO/c5-1-4-2-6-3-4/h4H,2-3H2 | N#CC1COC1 | 10.16978 | 2.44557 | 2.18948 | 2.742 | 46.76 | -0.2731 | 0.0136 | 0.2867 | 555.134 | 0.085731 | -285.276468 | -285.270937 | -285.269993 | -285.305789 | 18.623 |
InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2 | O=CC1CCC1 | 9.64201 | 2.2122 | 1.97612 | 2.8867 | 54.48 | -0.2459 | -0.023 | 0.2229 | 636.1846 | 0.119748 | -270.431243 | -270.425177 | -270.424232 | -270.46122 | 21.345 |
InChI=1S/C4H6O2/c5-3-4-1-2-6-4/h3-4H,1-2H2/t4-/m1/s1 | O=CC1CCO1 | 9.75537 | 2.43167 | 2.1475 | 2.8301 | 46.71 | -0.2487 | -0.0357 | 0.2129 | 575.5626 | 0.095537 | -306.349558 | -306.343561 | -306.342617 | -306.37988 | 19.792 |
InChI=1S/C4H6O2/c5-1-4-2-6-3-4/h1,4H,2-3H2 | O=CC1COC1 | 9.92569 | 2.31264 | 2.09564 | 1.1864 | 46.85 | -0.2557 | -0.0341 | 0.2215 | 583.4738 | 0.095867 | -306.347185 | -306.341242 | -306.340298 | -306.377564 | 19.531 |
InChI=1S/C4H7NO/c6-4-5-2-1-3-5/h4H,1-3H2 | O=CN1CCC1 | 9.72204 | 2.56437 | 2.11019 | 4.2072 | 52.08 | -0.2396 | 0.0265 | 0.2661 | 586.133 | 0.108991 | -286.498779 | -286.492684 | -286.49174 | -286.529456 | 20.138 |
InChI=1S/C4H7NO/c1-5-4-2-3-6-4/h2-3H2,1H3 | CN=C1CCO1 | 9.86113 | 2.62587 | 2.15831 | 2.0739 | 52.85 | -0.2475 | 0.0325 | 0.28 | 592.3635 | 0.108198 | -286.484121 | -286.477884 | -286.47694 | -286.514266 | 21.051 |
InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3 | CCC1CCC1 | 7.95497 | 2.17512 | 1.87197 | 0.0792 | 63.82 | -0.2855 | 0.0897 | 0.3752 | 724.2171 | 0.16689 | -235.696227 | -235.689406 | -235.688462 | -235.726646 | 25.155 |
InChI=1S/C5H10O/c1-2-5-3-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1 | CCC1CCO1 | 8.13109 | 2.39776 | 2.05141 | 1.6234 | 56.72 | -0.2406 | 0.087 | 0.3276 | 657.946 | 0.143052 | -271.620156 | -271.61347 | -271.612526 | -271.650802 | 23.46 |
InChI=1S/C5H10O/c1-2-5-3-6-4-5/h5H,2-4H2,1H3 | CCC1COC1 | 8.33933 | 2.2348 | 1.94718 | 1.9413 | 56.22 | -0.2416 | 0.0778 | 0.3194 | 675.7455 | 0.143134 | -271.614305 | -271.607578 | -271.606634 | -271.645328 | 23.307 |
InChI=1S/C5H10O/c1-6-5-3-2-4-5/h5H,2-4H2,1H3 | COC1CCC1 | 8.62281 | 2.36504 | 2.02665 | 1.0403 | 57.2 | -0.2445 | 0.0871 | 0.3316 | 657.4853 | 0.143075 | -271.612772 | -271.606218 | -271.605273 | -271.642958 | 23.494 |
InChI=1S/C4H8O2/c1-5-4-2-6-3-4/h4H,2-3H2,1H3 | COC1COC1 | 9.2142 | 2.40798 | 2.08586 | 2.1966 | 49.83 | -0.247 | 0.0697 | 0.3167 | 615.1353 | 0.119168 | -307.528446 | -307.522006 | -307.521062 | -307.558945 | 21.718 |
InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2 | OCC1CCC1 | 8.32944 | 2.22945 | 1.91437 | 1.2955 | 56.81 | -0.2613 | 0.0775 | 0.3388 | 673.3675 | 0.143443 | -271.616401 | -271.609777 | -271.608832 | -271.646705 | 23.883 |
InChI=1S/C4H8O2/c5-3-4-1-2-6-4/h4-5H,1-3H2/t4-/m1/s1 | OCC1CCO1 | 8.09856 | 2.57394 | 2.18192 | 2.5785 | 49.25 | -0.2475 | 0.0698 | 0.3174 | 592.6958 | 0.120269 | -307.541973 | -307.535777 | -307.534833 | -307.572115 | 21.686 |
InChI=1S/C4H8O2/c5-1-4-2-6-3-4/h4-5H,1-3H2 | OCC1COC1 | 8.4595 | 2.35385 | 2.05709 | 2.2789 | 49.3 | -0.2432 | 0.0686 | 0.3118 | 614.496 | 0.119781 | -307.534482 | -307.528025 | -307.527081 | -307.565064 | 21.983 |
InChI=1S/C6H8/c1-2-3-6-4-5-6/h1,6H,3-5H2 | C#CCC1CC1 | 10.85908 | 1.95333 | 1.7863 | 0.6877 | 58.69 | -0.2584 | 0.0556 | 0.314 | 694.8847 | 0.118801 | -233.249538 | -233.243054 | -233.24211 | -233.279588 | 23.656 |
InChI=1S/C5H6O/c1-2-3-5-4-6-5/h1,5H,3-4H2/t5-/m0/s1 | C#CCC1CO1 | 12.11067 | 1.99826 | 1.83642 | 1.9719 | 51.81 | -0.2611 | 0.0484 | 0.3095 | 653.8855 | 0.094784 | -269.170665 | -269.164427 | -269.163483 | -269.200589 | 21.894 |
InChI=1S/C5H7N/c1-2-3-6-4-5-6/h1H,3-5H2 | C#CCN1CC1 | 7.39757 | 2.68675 | 2.36455 | 0.8803 | 54.94 | -0.239 | 0.0381 | 0.2771 | 568.5035 | 0.107234 | -249.281074 | -249.274838 | -249.273894 | -249.310679 | 22.525 |
InChI=1S/C5H7N/c6-4-3-5-1-2-5/h5H,1-3H2 | N#CCC1CC1 | 10.97625 | 1.97735 | 1.8089 | 4.0027 | 53.78 | -0.3029 | 0.0346 | 0.3375 | 669.5084 | 0.108659 | -249.358446 | -249.352356 | -249.351412 | -249.388285 | 21.499 |
InChI=1S/C4H6N2/c5-2-1-4-3-6-4/h4,6H,1,3H2/t4-/m0/s1 | N#CCC1CN1 | 11.47792 | 2.02229 | 1.84983 | 4.3345 | 50.4 | -0.2641 | 0.0237 | 0.2878 | 642.9501 | 0.097425 | -265.396194 | -265.390273 | -265.389329 | -265.425905 | 20.503 |
InChI=1S/C4H5NO/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m0/s1 | N#CCC1CO1 | 12.33614 | 2.01791 | 1.85819 | 4.8091 | 46.97 | -0.2893 | 0.0256 | 0.3149 | 629.6714 | 0.084551 | -285.2779 | -285.272042 | -285.271098 | -285.307635 | 19.788 |
InChI=1S/C4H6N2/c5-1-2-6-3-4-6/h2-4H2 | N#CCN1CC1 | 11.77386 | 2.11484 | 1.92267 | 4.358 | 50.95 | -0.2611 | 0.0199 | 0.281 | 625.5614 | 0.096776 | -265.386781 | -265.380879 | -265.379935 | -265.416377 | 20.445 |
InChI=1S/C4H7NO/c5-3-6-4-1-2-4/h3-5H,1-2H2 | N=COC1CC1 | 12.91115 | 1.97178 | 1.85558 | 3.3988 | 52.29 | -0.2588 | 0.0211 | 0.2799 | 666.8787 | 0.107686 | -286.46722 | -286.46095 | -286.460006 | -286.497552 | 21.614 |
InChI=1S/C5H8O/c6-4-3-5-1-2-5/h4-5H,1-3H2 | O=CCC1CC1 | 11.9149 | 1.76899 | 1.6621 | 2.7826 | 54.2 | -0.2458 | -0.0201 | 0.2258 | 725.196 | 0.118731 | -270.427802 | -270.42131 | -270.420366 | -270.45852 | 22.45 |
InChI=1S/C4H7NO/c6-2-1-4-3-5-4/h2,4-5H,1,3H2/t4-/m0/s1 | O=CCC1CN1 | 10.19911 | 1.95836 | 1.83171 | 2.6802 | 50.56 | -0.2489 | -0.0268 | 0.2221 | 666.334 | 0.107552 | -286.466852 | -286.460524 | -286.45958 | -286.497584 | 21.436 |
InChI=1S/C4H6O2/c5-2-1-4-3-6-4/h2,4H,1,3H2/t4-/m0/s1 | O=CCC1CO1 | 13.22277 | 1.83311 | 1.72507 | 2.8138 | 47.21 | -0.2535 | -0.0285 | 0.2249 | 676.0308 | 0.094736 | -306.349032 | -306.342772 | -306.341828 | -306.379643 | 20.727 |
InChI=1S/C4H7NO/c6-4-3-5-1-2-5/h4H,1-3H2 | O=CCN1CC1 | 12.0259 | 1.88839 | 1.78884 | 2.6644 | 50.88 | -0.2497 | -0.0251 | 0.2245 | 677.2239 | 0.106753 | -286.459793 | -286.453456 | -286.452512 | -286.49031 | 21.491 |
InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6) | O=CNC1CC1 | 9.03104 | 2.42288 | 2.07708 | 3.5897 | 50.79 | -0.2469 | 0.0288 | 0.2757 | 602.5288 | 0.108445 | -286.498633 | -286.492413 | -286.491469 | -286.528974 | 21.624 |
InChI=1S/C4H6O2/c5-3-6-4-1-2-4/h3-4H,1-2H2 | O=COC1CC1 | 13.07302 | 1.97457 | 1.86172 | 3.9549 | 47.46 | -0.2762 | 0.0022 | 0.2785 | 647.0438 | 0.09542 | -306.370119 | -306.364013 | -306.363068 | -306.400339 | 20.641 |
InChI=1S/C6H8/c1-2-3-6-4-5-6/h6H,4-5H2,1H3 | CC#CC1CC1 | 13.64625 | 1.58265 | 1.55333 | 0.1421 | 63.06 | -0.2264 | 0.0572 | 0.2837 | 812.7972 | 0.118893 | -233.262752 | -233.255758 | -233.254814 | -233.294462 | 23.778 |
InChI=1S/C5H7N/c1-2-3-5-4-6-5/h5-6H,4H2,1H3/t5-/m0/s1 | CC#CC1CN1 | 14.44522 | 1.59752 | 1.57509 | 1.9282 | 59.57 | -0.229 | 0.0408 | 0.2698 | 786.3624 | 0.107787 | -249.301818 | -249.294959 | -249.294015 | -249.334039 | 22.736 |
InChI=1S/C5H6O/c1-2-3-5-4-6-5/h5H,4H2,1H3/t5-/m0/s1 | CC#CC1CO1 | 15.66421 | 1.58647 | 1.56432 | 2.024 | 55.68 | -0.2473 | 0.0288 | 0.276 | 776.9091 | 0.094802 | -269.180682 | -269.17392 | -269.172976 | -269.212626 | 22.011 |
InChI=1S/C6H12/c1-2-3-6-4-5-6/h6H,2-5H2,1H3 | CCCC1CC1 | 10.46011 | 1.59727 | 1.52425 | 0.1174 | 64.07 | -0.2707 | 0.0954 | 0.3661 | 856.0996 | 0.166165 | -235.693825 | -235.686573 | -235.685628 | -235.724945 | 26.225 |
InChI=1S/C5H10O/c1-2-3-5-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1 | CCCC1CO1 | 11.41382 | 1.64753 | 1.57691 | 1.6966 | 57.14 | -0.2621 | 0.0961 | 0.3582 | 804.8416 | 0.142296 | -271.616723 | -271.60974 | -271.608796 | -271.64766 | 24.439 |
InChI=1S/C5H11N/c1-2-3-6-4-5-6/h2-5H2,1H3 | CCCN1CC1 | 11.0212 | 1.70786 | 1.62134 | 1.0196 | 61.14 | -0.2296 | 0.0931 | 0.3227 | 802.0898 | 0.154458 | -251.727632 | -251.720578 | -251.719634 | -251.758499 | 25.133 |
InChI=1S/C5H10O/c1-2-6-5-3-4-5/h5H,2-4H2,1H3 | CCOC1CC1 | 10.98354 | 1.8194 | 1.73248 | 0.9952 | 57.69 | -0.2424 | 0.0952 | 0.3376 | 757.9582 | 0.14199 | -271.611192 | -271.60423 | -271.603286 | -271.641993 | 24.716 |
InChI=1S/C5H10O/c1-6-4-5-2-3-5/h5H,2-4H2,1H3 | COCC1CC1 | 11.38234 | 1.74877 | 1.65851 | 0.9417 | 57.75 | -0.2495 | 0.0923 | 0.3419 | 774.9385 | 0.142346 | -271.606364 | -271.599345 | -271.598401 | -271.637363 | 24.416 |
InChI=1S/C4H9NO/c1-6-3-4-2-5-4/h4-5H,2-3H2,1H3/t4-/m1/s1 | COCC1CN1 | 11.96296 | 1.78051 | 1.69355 | 2.561 | 54.33 | -0.2447 | 0.0781 | 0.3228 | 746.2516 | 0.1312 | -287.645651 | -287.638806 | -287.637862 | -287.676543 | 23.382 |
InChI=1S/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m0/s1 | COCC1CO1 | 12.94847 | 1.75438 | 1.68147 | 2.483 | 50.75 | -0.2579 | 0.0832 | 0.3412 | 738.5038 | 0.118336 | -307.526911 | -307.520151 | -307.519207 | -307.557716 | 22.684 |
InChI=1S/C5H10O/c6-4-3-5-1-2-5/h5-6H,1-4H2 | OCCC1CC1 | 11.05396 | 1.62236 | 1.54412 | 1.392 | 56.79 | -0.2617 | 0.0807 | 0.3424 | 799.4573 | 0.142775 | -271.61389 | -271.606856 | -271.605911 | -271.644826 | 24.947 |
InChI=1S/C4H8O2/c5-2-1-4-3-6-4/h4-5H,1-3H2/t4-/m0/s1 | OCCC1CO1 | 12.16882 | 1.6735 | 1.59554 | 1.0902 | 49.89 | -0.2659 | 0.0771 | 0.343 | 749.2911 | 0.118831 | -307.536544 | -307.529757 | -307.528812 | -307.567353 | 23.19 |
InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2 | OCCN1CC1 | 8.50794 | 2.06188 | 2.01331 | 2.7069 | 54.01 | -0.2447 | 0.0883 | 0.333 | 666.2034 | 0.131706 | -287.651399 | -287.644917 | -287.643972 | -287.681656 | 23.25 |
InChI=1S/C6H8/c1-3-6-4-5(6)2/h1,5-6H,4H2,2H3/t5-,6+/m0/s1 | CC1CC1C#C | 6.06795 | 2.83481 | 2.21906 | 0.8753 | 59.69 | -0.24 | 0.0508 | 0.2907 | 602.7793 | 0.118547 | -233.255379 | -233.248816 | -233.247872 | -233.285091 | 24.264 |
InChI=1S/C5H7N/c1-4-2-5(4)3-6/h4-5H,2H2,1H3/t4-,5-/m0/s1 | CC1CC1C#N | 6.09231 | 2.90988 | 2.26761 | 4.1979 | 54.41 | -0.2867 | 0.0307 | 0.3174 | 577.6433 | 0.108412 | -249.363949 | -249.35778 | -249.356836 | -249.393472 | 22.047 |
InChI=1S/C5H7N/c1-3-5-4(2)6-5/h1,4-6H,2H3/t4-,5+/m1/s1 | CC1NC1C#C | 6.43371 | 2.81399 | 2.21821 | 1.6946 | 56.27 | -0.2454 | 0.0378 | 0.2832 | 588.8624 | 0.107167 | -249.294409 | -249.287993 | -249.287049 | -249.324064 | 23.34 |