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TENIDAP |
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ID: 1478 CAS:100599-27-7 Supplier:activebiopharma corp SMILES:N1(C(=O)/C(=C(/c2sccc2)O)c2c1ccc(c2)Cl)C(=O)N FORMULA: C14H9ClN2O3S
MASS: 320.7509
EXACT MASS: 320.0022408
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.7916 0.0000
C 3 1.0810 1.1083 0.0000
C 4 1.1174 1.7942 1.7737 0.0000
C 5 1.7942 1.1174 1.7840 1.1000 0.0000
C 6 2.8352 1.0819 1.9523 2.8466 1.9714 0.0000
C 7 1.0938 2.8476 1.9316 1.9801 2.8575 3.8459
C 8 3.6078 1.8321 2.8810 3.3249 2.2636 1.0474
C 9 2.0159 2.8373 2.8522 1.0969 1.9107 3.8415
S 10 3.7790 2.2247 3.3299 3.1750 2.0859 1.9112
O 11 1.9193 1.9464 1.0835 2.8234 2.8348 2.3707
C 12 2.8402 2.0163 2.8669 1.9143 1.0991 2.4943
O 13 1.8689 3.6431 2.8881 2.2889 3.3531 4.7015
C 14 4.6592 2.8682 3.8473 4.4204 3.3560 1.8999
C 15 4.8936 3.3125 4.4209 4.2508 3.1786 2.8159
C 16 5.3295 3.5904 4.6590 4.8792 3.7792 2.7935
N 17 1.9126 3.3619 2.2732 2.9768 3.6816 4.1967
O 18 3.3644 1.9014 2.3097 3.6740 2.9611 1.0959
C 19 3.3115 2.9992 3.6525 2.2099 1.9167 3.6065
C 20 2.9992 3.3115 3.6475 1.9167 2.2099 4.1501
Cl 21 4.3995 3.9412 4.6934 3.2984 2.9211 4.3791
C 7 C 8 C 9 S 10 O 11 C 12
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C 7 0.0000
C 8 4.6777 0.0000
C 9 2.4997 4.1554 0.0000
S 10 4.8715 1.0872 3.7616 0.0000
O 11 2.3332 3.4125 3.8714 4.0962 0.0000
C 12 3.8547 2.2929 2.2292 1.5963 3.8893 0.0000
O 13 1.0768 5.4250 2.3041 5.4382 3.4052 4.1816
C 14 5.7095 1.0956 5.2367 1.7662 4.1991 3.2646
C 15 5.9856 1.7979 4.7348 1.1152 5.1238 2.5070
C 16 6.4149 1.7804 5.5247 1.7653 5.1601 3.3512
N 17 1.1188 5.1537 3.6098 5.5459 2.1194 4.7488
O 18 4.2174 1.8530 4.7362 2.8900 2.1976 3.5854
C 19 4.1576 3.4001 1.9273 2.5759 4.7273 1.1277
C 20 3.6112 4.1823 1.1256 3.5163 4.7205 1.9309
Cl 21 5.2373 3.9476 2.9132 2.9456 5.7553 1.9339
O 13 C 14 C 15 C 16 N 17 O 18
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O 13 0.0000
C 14 6.4973 0.0000
C 15 6.5296 1.7973 0.0000
C 16 7.0918 1.1133 1.0938 0.0000
N 17 1.9158 6.0961 6.6541 6.9322 0.0000
O 18 5.1977 2.2165 3.6243 3.3007 4.2834 0.0000
C 19 4.1953 4.3195 3.2605 4.2431 5.1857 4.6897
C 20 3.4053 5.1899 4.3123 5.2468 4.7115 5.1694
Cl 21 5.2144 4.6965 3.2776 4.3568 6.2733 5.4748
C 19 C 20 Cl 21
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C 19 0.0000
C 20 1.1000 0.0000
Cl 21 1.0887 1.8794 0.0000
ATOMIC CHARGES
N 1 -0.1862101792
C 2 0.0949105170
C 3 0.2629374453
C 4 0.0627916422
C 5 0.0225373395
C 6 0.2059363605
C 7 0.3527680061
C 8 0.0685184787
C 9 0.0162460969
S 10 -0.0832163383
O 11 -0.2690039153
C 12 0.0128914422
O 13 -0.2482455731
C 14 0.0102131658
C 15 0.0355448298
C 16 0.0075917673
N 17 -0.0685290243
O 18 -0.2858811521
C 19 0.0577572063
C 20 0.0126852498
Cl 21 -0.0822433651
BOND ANGLES
2 5 4 C2 Car Car 108.028
5 4 1 Car Car Nam 108.028
16 15 10 Car Car S2 106.094
15 10 8 Car S2 Car 109.438
12 19 20 Car Car Car 120.166
19 20 9 Car Car Car 119.982
4 5 2 Car Car C2 108.028
5 2 3 Car C2 C2 106.555
20 19 12 Car Car Car 120.166
19 12 5 Car Car Car 118.795
10 15 16 S2 Car Car 106.094
15 16 14 Car Car Car 109.037
TORSION ANGLES
6 2 3 1 179.974
6 2 3 11 0.026
5 2 3 1 0.026
5 2 3 11 179.974
2 3 1 4 0.026
2 3 1 7 179.974
11 3 1 4 179.974
11 3 1 7 0.026
5 4 1 3 0.026
5 4 1 7 179.974
9 4 1 3 179.974
9 4 1 7 0.026
12 5 4 1 179.974
12 5 4 9 0.026
2 5 4 1 0.026
2 5 4 9 179.974
8 6 2 3 179.974
8 6 2 5 0.026
18 6 2 3 0.026
18 6 2 5 179.974
13 7 1 3 179.974
13 7 1 4 0.026
17 7 1 3 0.026
17 7 1 4 179.974
10 8 6 2 0.026
10 8 6 18 179.974
14 8 6 2 179.974
14 8 6 18 0.026
20 9 4 1 179.974
20 9 4 5 0.026
15 10 8 6 179.974
15 10 8 14 0.026
19 12 5 4 0.026
19 12 5 2 179.974
16 14 8 6 179.974
16 14 8 10 0.026
16 15 10 8 0.026
15 16 14 8 0.026
21 19 20 9 179.974
12 19 20 9 0.026
19 20 9 4 0.026
4 5 2 3 0.026
4 5 2 6 179.974
12 5 2 3 179.974
12 5 2 6 0.026
20 19 12 5 0.026
21 19 12 5 179.974
10 15 16 14 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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