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2-(2`-Nitrophenylamine)-3-Cyano-5-Methylthiofuran |
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ID: API-9510 CAS:138564-59-7 Supplier:APIchem SMILES:s1c(Nc2c([N+](=O)[O-])cccc2)c(cc1C)C#N ChemMol.com FORMULA: C12H9N3O2S
MASS: 259.2838
EXACT MASS: 259.0415475
INTERATOMIC DISTANCES
S 1 O 2 O 3 N 4 N 5 N 6
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S 1 0.0000
O 2 4.6585 0.0000
O 3 3.0883 1.7320 0.0000
N 4 1.7820 3.0000 1.7321 0.0000
N 5 3.6778 1.0000 1.0000 2.0000 0.0000
N 6 3.5740 4.8072 4.3470 2.8793 4.0212 0.0000
C 7 2.6766 2.6458 2.0000 1.0000 1.7321 2.3589
C 8 1.0000 4.0000 2.6458 1.0000 3.0000 2.7113
C 9 3.5129 1.7320 1.7320 1.7321 1.0000 3.0829
C 10 1.6180 4.6585 3.5128 1.7819 3.6779 2.0000
C 11 1.0000 5.5614 4.0554 2.5876 4.5663 3.5739
C 12 1.6181 5.5614 4.2636 2.5876 4.5663 2.7113
C 13 2.9963 3.4641 3.0000 1.7320 2.6458 1.3781
C 14 4.3965 2.0000 2.6457 2.6458 1.7320 3.1271
C 15 3.9959 3.6055 3.6056 2.6457 3.0000 1.4741
C 16 4.5981 3.0000 3.4641 3.0000 2.6458 2.4724
C 17 1.7821 6.4404 4.8529 3.5201 5.4574 4.4819
C 18 2.5876 4.6267 3.8234 2.1756 3.7214 1.0000
H 19 1.9172 2.7430 1.2347 0.6201 1.7732 3.4911
H 20 2.2160 6.1020 4.8591 3.1609 5.1141 2.7745
H 21 2.7191 4.0130 3.3533 1.8396 3.1408 1.0397
H 22 4.9155 1.7732 2.8292 3.1408 1.8397 3.7209
H 23 4.3262 4.2100 4.2100 3.1407 3.6200 1.2349
H 24 5.2058 3.3533 4.0131 3.6200 3.1408 2.8119
H 25 2.1362 6.7378 5.2198 3.7583 5.7423 4.2888
H 26 2.3514 7.0017 5.3815 4.1143 6.0271 5.0622
H 27 1.5991 6.1909 4.5414 3.3804 5.2308 4.7486
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0001 2.6458 0.0000
C 10 2.0885 0.9999 3.0883 0.0000
C 11 3.3317 1.6180 4.2636 1.6180 0.0000
C 12 3.0608 1.6181 4.0554 1.0000 1.0000 0.0000
C 13 1.0000 2.0000 1.7321 1.8366 3.3805 2.8220
C 14 1.7321 3.4641 1.0000 3.7046 5.0580 4.7031
C 15 1.7320 3.0000 2.0000 2.7495 4.3396 3.6928
C 16 2.0000 3.6055 1.7321 3.5686 5.0902 4.5513
C 17 4.3155 2.5876 5.2268 2.5876 1.0000 1.7820
C 18 1.9908 1.7821 2.9191 1.0001 2.5876 1.7820
H 19 1.4158 1.4158 1.8397 2.3266 2.8491 3.0317
H 20 3.5404 2.2160 4.5405 1.4537 1.4537 0.6200
H 21 1.4157 1.7732 2.2901 1.3374 2.9434 2.2803
H 22 2.2901 4.0130 1.4158 4.3078 5.6210 5.3039
H 23 2.2900 3.3533 2.6200 2.9276 4.5453 3.7934
H 24 2.6200 4.2100 2.2901 4.1177 5.6679 5.0848
H 25 4.4556 2.7749 5.4108 2.5417 1.1766 1.5990
H 26 4.9287 3.1982 5.8302 3.1982 1.6200 2.3514
H 27 4.2619 2.5417 5.1118 2.7749 1.1767 2.1362
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 1.0000 1.7321 0.0000
C 16 1.7320 1.0001 1.0000 0.0000
C 17 4.3772 6.0458 5.3284 6.0899 0.0000
C 18 1.2791 3.2790 1.9663 2.9024 3.5202 0.0000
H 19 2.2901 2.8292 3.1408 3.3533 3.6991 2.7930
H 20 3.1618 5.1146 3.9421 4.8601 1.9763 1.9763
H 21 0.6200 2.6200 1.4158 2.2900 3.9234 0.6594
H 22 2.6200 0.6200 2.2901 1.4158 6.6005 3.8989
H 23 1.4158 2.2901 0.6200 1.4157 5.5090 2.0119
H 24 2.2901 1.4158 1.4158 0.6200 6.6660 3.3810
H 25 4.3767 6.1648 5.2804 6.1080 0.6200 3.3804
H 26 4.9958 6.6600 5.9433 6.7098 0.6200 4.1143
H 27 4.4647 5.9889 5.4470 6.1348 0.6200 3.7583
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.6318 0.0000
H 21 2.4522 2.5713 0.0000
H 22 3.2380 5.7266 3.2400 0.0000
H 23 3.6739 3.9486 1.6200 2.8059 0.0000
H 24 3.9665 5.3556 2.8059 1.6200 1.6199 0.0000
H 25 4.0226 1.5987 3.8648 6.7433 5.3921 6.6590
H 26 4.2590 2.4539 4.5353 7.2107 6.1123 7.2851
H 27 3.4576 2.4545 4.0765 6.5139 5.6913 6.7303
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
ATOMIC CHARGES
S 1 -0.0774776643
O 2 -0.5759891163
O 3 0.0415039271
N 4 -0.3027692846
N 5 0.0815305643
N 6 -0.1907914330
C 7 0.1098885151
C 8 0.0876355433
C 9 0.2940208763
C 10 0.0803924848
C 11 -0.0102326256
C 12 -0.0325119488
C 13 -0.0338872114
C 14 0.0175199292
C 15 -0.0595844860
C 16 -0.0552279275
C 17 -0.0333264038
C 18 0.1015799098
H 19 0.1528582809
H 20 0.0638883684
H 21 0.0638220247
H 22 0.0685820095
H 23 0.0618205384
H 24 0.0619686747
H 25 0.0282621516
H 26 0.0282621516
H 27 0.0282621516
BOND ANGLES
11 1 8 Car S2 Car 107.997
1 8 10 S2 Car Car 108.001
8 1 11 Car S2 Car 107.997
1 11 12 S2 Car Car 108.002
1 11 17 S2 Car C3 125.996
8 4 7 Car Npl Car 120.001
4 7 9 Npl Car Car 119.998
4 7 13 Npl Car Car 120.001
19 4 7 HC Npl Car 119.997
4 7 9 Npl Car Car 119.998
4 7 13 Npl Car Car 120.001
7 4 8 Car Npl Car 120.001
4 8 10 Npl Car Car 126.000
19 4 8 HC Npl Car 120.002
4 8 10 Npl Car Car 126.000
7 4 19 Car Npl HC 119.997
8 4 19 Car Npl HC 120.002
13 7 9 Car Car Car 120.001
7 9 14 Car Car Car 119.998
9 7 13 Car Car Car 120.001
7 13 15 Car Car Car 120.001
7 13 21 Car Car HC 119.998
18 10 12 C1 Car Car 125.991
10 12 20 Car Car HC 126.005
12 10 18 Car Car C1 125.991
17 11 12 C3 Car Car 126.002
11 12 20 Car Car HC 126.000
12 11 17 Car Car C3 126.002
11 17 25 Car C3 HC 89.995
11 17 26 Car C3 HC 179.974
11 17 27 Car C3 HC 90.005
21 13 15 HC Car Car 120.002
13 15 16 Car Car Car 120.001
13 15 23 Car Car HC 120.002
15 13 21 Car Car HC 120.002
22 14 16 HC Car Car 120.000
14 16 24 Car Car HC 119.998
16 14 22 Car Car HC 120.000
23 15 16 HC Car Car 119.998
15 16 24 Car Car HC 120.001
16 15 23 Car Car HC 119.998
26 17 25 HC C3 HC 90.000
27 17 25 HC C3 HC 179.974
25 17 26 HC C3 HC 90.000
27 17 26 HC C3 HC 90.000
25 17 27 HC C3 HC 179.974
26 17 27 HC C3 HC 90.000
TORSION ANGLES
11 1 8 4 179.974
11 1 8 10 0.026
8 1 11 12 0.026
8 1 11 17 179.974
8 4 7 9 179.974
8 4 7 13 0.026
19 4 7 9 0.026
19 4 7 13 179.974
7 4 8 1 179.974
7 4 8 10 0.026
19 4 8 1 0.026
19 4 8 10 179.974
2 5 9 7 179.974
2 5 9 14 0.026
3 5 9 7 0.026
3 5 9 14 179.974
4 7 9 5 0.026
4 7 9 14 179.974
13 7 9 5 179.974
13 7 9 14 0.026
4 7 13 15 179.974
4 7 13 21 0.026
9 7 13 15 0.026
9 7 13 21 179.974
1 8 10 12 0.026
1 8 10 18 179.974
4 8 10 12 179.974
4 8 10 18 0.026
5 9 14 16 179.974
5 9 14 22 0.026
7 9 14 16 0.026
7 9 14 22 179.974
8 10 12 11 0.026
8 10 12 20 179.974
18 10 12 11 179.974
18 10 12 20 0.026
8 10 18 6 0.026
12 10 18 6 179.974
1 11 12 10 0.026
1 11 12 20 179.974
17 11 12 10 179.974
17 11 12 20 0.026
1 11 17 25 179.974
1 11 17 26 179.974
1 11 17 27 0.026
12 11 17 25 0.026
12 11 17 26 0.026
12 11 17 27 179.974
7 13 15 16 0.026
7 13 15 23 179.974
21 13 15 16 179.974
21 13 15 23 0.026
9 14 16 15 0.026
9 14 16 24 179.974
22 14 16 15 179.974
22 14 16 24 0.026
13 15 16 14 0.026
13 15 16 24 179.974
23 15 16 14 179.974
23 15 16 24 0.026
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