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2-Amino-5-benzothiazolecarboxylic acid |
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ID: API-29029 CAS:101084-95-1 Supplier:APIchem SMILES:s1c2c(nc1N)cc(cc2)C(=O)O ChemMol.com FORMULA: C8H6N2O2S
MASS: 194.2104
EXACT MASS: 194.0149984
INTERATOMIC DISTANCES
S 1 O 2 O 3 N 4 N 5 C 6
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S 1 0.0000
O 2 4.5993 0.0000
O 3 4.5198 1.7321 0.0000
N 4 1.6094 4.4209 3.7404 0.0000
N 5 1.7763 6.0148 5.5041 1.7763 0.0000
C 6 1.6117 3.4641 2.9999 0.9941 2.5788 0.0000
C 7 0.9941 3.6055 3.6055 1.6117 2.5788 1.0000
C 8 2.5576 2.6458 2.0000 1.8228 3.5401 1.0000
C 9 2.9792 1.7321 1.7320 2.6956 4.2911 1.7320
C 10 1.8228 3.0000 3.4641 2.5576 3.5401 1.7320
C 11 2.6956 2.0000 2.6457 2.9792 4.2911 2.0000
C 12 0.9940 5.0190 4.5869 0.9940 1.0000 1.6095
C 13 3.9773 1.0001 1.0000 3.5497 5.2245 2.6457
H 14 3.0271 2.8292 1.7732 1.9872 3.7625 1.4158
H 15 1.9872 3.3533 4.0130 3.0271 3.7625 2.2901
H 16 3.2153 1.7732 2.8292 3.5980 4.8668 2.6200
H 17 1.9124 6.3887 6.0006 2.3207 0.6200 3.0233
H 18 2.3207 6.3041 5.6313 1.9124 0.6200 2.8401
H 19 5.2041 0.6200 1.8397 4.9473 6.5809 4.0130
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 2.0000 1.0000 0.0000
C 10 1.0000 2.0000 1.7320 0.0000
C 11 1.7320 1.7320 1.0000 1.0000 0.0000
C 12 1.6095 2.5962 3.3000 2.5962 3.3000 0.0000
C 13 2.9999 1.7320 1.0000 2.6457 1.7320 4.2473
H 14 2.2901 0.6200 1.4158 2.6200 2.2901 2.8922
H 15 1.4158 2.6200 2.2901 0.6200 1.4158 2.8922
H 16 2.2901 2.2901 1.4158 1.4158 0.6201 3.8843
H 17 2.8401 4.0120 4.6880 3.7347 4.5720 1.4158
H 18 3.0233 3.7347 4.5720 4.0120 4.6880 1.4158
H 19 4.2100 3.1408 2.2901 3.6200 2.6200 5.5899
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 1.8396 0.0000
H 15 3.1407 3.2400 0.0000
H 16 1.8397 2.8059 1.6200 0.0000
H 17 5.6509 4.2879 3.8609 5.1162 0.0000
H 18 5.4576 3.8609 4.2879 5.2835 1.0738 0.0000
H 19 1.4158 3.2380 3.9665 2.3715 6.9722 6.8463
H 19
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H 19 0.0000
ATOMIC CHARGES
S 1 -0.0526235415
O 2 -0.4771238790
O 3 -0.2451298841
N 4 -0.2251100042
N 5 -0.3374925113
C 6 0.0810387000
C 7 0.0407919546
C 8 -0.0211685229
C 9 0.0609036665
C 10 -0.0450733216
C 11 -0.0465918675
C 12 0.1566416437
C 13 0.3368687020
H 14 0.0647166278
H 15 0.0629493919
H 16 0.0625987297
H 17 0.1441979806
H 18 0.1441979806
H 19 0.2954081545
BOND ANGLES
12 1 7 Car S2 Car 108.103
1 7 10 S2 Car Car 132.151
7 1 12 Car S2 Car 108.103
19 2 13 HO O3 C2 120.000
13 2 19 C2 O3 HO 120.000
12 4 6 Car Nar Car 108.103
4 6 7 Nar Car Car 107.848
4 6 8 Nar Car Car 132.151
6 4 12 Car Nar Car 108.103
17 5 12 HC Npl Car 120.002
18 5 12 HC Npl Car 120.002
12 5 17 Car Npl HC 120.002
18 5 17 HC Npl HC 119.997
12 5 18 Car Npl HC 120.002
17 5 18 HC Npl HC 119.997
8 6 7 Car Car Car 120.001
6 7 10 Car Car Car 120.001
7 6 8 Car Car Car 120.001
6 8 9 Car Car Car 119.999
6 8 14 Car Car HC 120.001
14 8 9 HC Car Car 120.001
8 9 11 Car Car Car 120.001
8 9 13 Car Car C2 119.999
9 8 14 Car Car HC 120.001
13 9 11 C2 Car Car 120.001
9 11 16 Car Car HC 119.997
11 9 13 Car Car C2 120.001
15 10 11 HC Car Car 120.001
10 11 16 Car Car HC 120.002
11 10 15 Car Car HC 120.001
TORSION ANGLES
12 1 7 6 0.026
12 1 7 10 179.974
7 1 12 4 0.026
7 1 12 5 179.974
19 2 13 3 0.026
19 2 13 9 179.974
12 4 6 7 0.026
12 4 6 8 179.974
6 4 12 1 0.026
6 4 12 5 179.974
17 5 12 1 0.026
17 5 12 4 179.974
18 5 12 1 179.974
18 5 12 4 0.026
4 6 7 1 0.026
4 6 7 10 179.974
8 6 7 1 179.974
8 6 7 10 0.026
4 6 8 9 179.974
4 6 8 14 0.026
7 6 8 9 0.026
7 6 8 14 179.974
1 7 10 11 179.974
1 7 10 15 0.026
6 7 10 11 0.026
6 7 10 15 179.974
6 8 9 11 0.026
6 8 9 13 179.974
14 8 9 11 179.974
14 8 9 13 0.026
8 9 11 10 0.026
8 9 11 16 179.974
13 9 11 10 179.974
13 9 11 16 0.026
8 9 13 2 179.974
8 9 13 3 0.026
11 9 13 2 0.026
11 9 13 3 179.974
7 10 11 9 0.026
7 10 11 16 179.974
15 10 11 9 179.974
15 10 11 16 0.026
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