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4-Methoxyindole-2-carboxylic acid |
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ID: API-29022 CAS:103260-65-7 Supplier:APIchem SMILES:O(c1c2c([nH]c(c2)C(=O)O)ccc1)C ChemMol.com FORMULA: C10H9NO3
MASS: 191.1834
EXACT MASS: 191.0582432
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.0576 0.0000
O 3 4.8365 1.7321 0.0000
N 4 3.3393 2.6708 2.0845 0.0000
C 5 1.7320 3.0519 3.3236 1.6117 0.0000
C 6 2.6457 3.3236 3.0519 0.9941 1.0000 0.0000
C 7 2.1709 2.0845 2.6708 1.6095 0.9942 1.6118
C 8 3.1210 1.7321 1.7320 0.9940 1.6095 1.6095
C 9 1.0000 3.8982 4.3197 2.5576 1.0000 1.7320
C 10 3.0000 4.3198 3.8982 1.8228 1.7320 1.0000
C 11 1.7320 4.7760 4.9540 2.9792 1.7320 2.0000
C 12 2.6457 4.9540 4.7759 2.6956 2.0000 1.7320
C 13 3.9411 1.0001 1.0000 1.7763 2.5788 2.5788
C 14 1.0000 5.0344 5.8314 4.2537 2.6457 3.4641
H 15 2.0945 1.9633 2.9469 2.2072 1.4479 2.2101
H 16 3.9419 2.9469 1.9633 0.6200 2.2101 1.4479
H 17 3.6200 4.6216 3.9682 1.9872 2.2901 1.4158
H 18 1.8396 5.2991 5.5575 3.5979 2.2900 2.6199
H 19 3.1407 5.5576 5.2991 3.2152 2.6199 2.2900
H 20 1.1766 4.9530 5.9205 4.5130 2.9083 3.8121
H 21 1.6199 5.6441 6.4491 4.8377 3.2379 4.0130
H 22 1.1766 5.1892 5.8076 4.0732 2.5121 3.1995
H 23 4.6561 0.6200 1.8397 3.1782 3.6682 3.8972
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.9941 0.0000
C 9 1.8228 2.5962 0.0000
C 10 2.5577 2.5962 2.0000 0.0000
C 11 2.6956 3.3000 1.0000 1.7320 0.0000
C 12 2.9792 3.3000 1.7320 1.0000 1.0000 0.0000
C 13 1.7764 1.0000 3.5401 3.5401 4.2911 4.2911
C 14 3.1697 4.1097 1.7320 3.6055 2.0000 3.0000
H 15 0.6200 1.4479 2.0433 3.1227 3.0069 3.4394
H 16 2.2072 1.4478 3.1226 2.0432 3.4394 3.0069
H 17 3.0272 2.8922 2.6200 0.6200 2.2901 1.4158
H 18 3.2152 3.8842 1.4157 2.2900 0.6200 1.4158
H 19 3.5979 3.8842 2.2900 1.4157 1.4158 0.6200
H 20 3.2545 4.2352 2.1115 4.0751 2.5559 3.5506
H 21 3.7892 4.7251 2.2900 4.0601 2.3716 3.3533
H 22 3.2049 4.0758 1.5200 3.1879 1.4956 2.4825
H 23 2.7043 2.2901 4.5179 4.8863 5.3943 5.5526
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 4.9410 0.0000
H 15 1.9694 3.0765 0.0000
H 16 1.9693 4.8379 2.7881 0.0000
H 17 3.7625 4.2100 3.6200 2.0176 0.0000
H 18 4.8667 1.7732 3.4575 4.0584 2.8059 0.0000
H 19 4.8667 3.3533 4.0585 3.4575 1.6199 1.6200
H 20 4.9841 0.6201 3.0426 5.1178 4.6901 2.3826
H 21 5.5610 0.6200 3.6902 5.4117 4.6468 2.0000
H 22 4.9755 0.6200 3.2314 4.6247 3.7712 1.1752
H 23 1.4158 5.6245 2.5659 3.3783 5.1550 5.9191
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 3.9391 0.0000
H 21 3.6200 0.8768 0.0000
H 22 2.7824 1.2400 0.8768 0.0000
H 23 6.1515 5.5170 6.2298 5.7966 0.0000
ATOMIC CHARGES
O 1 -0.4944523941
O 2 -0.4761191275
O 3 -0.2434805912
N 4 -0.3489594430
C 5 0.0420837259
C 6 0.0505829400
C 7 -0.0187317619
C 8 0.1253493944
C 9 0.1292338157
C 10 -0.0375540936
C 11 -0.0192336991
C 12 -0.0563290209
C 13 0.3532839211
C 14 0.0788151456
H 15 0.0647999317
H 16 0.1660952193
H 17 0.0638240018
H 18 0.0654208410
H 19 0.0619346769
H 20 0.0659935134
H 21 0.0659935134
H 22 0.0659935134
H 23 0.2954559777
BOND ANGLES
14 1 9 C3 O3 Car 120.001
1 9 11 O3 Car Car 120.001
9 1 14 Car O3 C3 120.001
1 14 20 O3 C3 HC 90.004
1 14 21 O3 C3 HC 179.974
1 14 22 O3 C3 HC 90.001
23 2 13 HO O3 C2 119.998
13 2 23 C2 O3 HO 119.998
8 4 6 Car Nar Car 108.103
4 6 10 Nar Car Car 132.151
16 4 6 HC Nar Car 125.947
4 6 10 Nar Car Car 132.151
6 4 8 Car Nar Car 108.103
4 8 13 Nar Car C2 125.951
16 4 8 HC Nar Car 125.950
4 8 13 Nar Car C2 125.951
6 4 16 Car Nar HC 125.947
8 4 16 Car Nar HC 125.950
7 5 6 Car Car Car 107.854
5 6 10 Car Car Car 120.001
9 5 6 Car Car Car 120.001
5 6 10 Car Car Car 120.001
6 5 7 Car Car Car 107.854
5 7 8 Car Car Car 108.094
5 7 15 Car Car HC 125.952
9 5 7 Car Car Car 132.146
5 7 8 Car Car Car 108.094
5 7 15 Car Car HC 125.952
6 5 9 Car Car Car 120.001
5 9 11 Car Car Car 119.999
7 5 9 Car Car Car 132.146
5 9 11 Car Car Car 119.999
15 7 8 HC Car Car 125.953
7 8 13 Car Car C2 125.948
8 7 15 Car Car HC 125.953
17 10 12 HC Car Car 120.001
10 12 19 Car Car HC 119.998
12 10 17 Car Car HC 120.001
18 11 12 HC Car Car 120.002
11 12 19 Car Car HC 120.002
12 11 18 Car Car HC 120.002
21 14 20 HC C3 HC 89.995
22 14 20 HC C3 HC 179.974
20 14 21 HC C3 HC 89.995
22 14 21 HC C3 HC 90.000
20 14 22 HC C3 HC 179.974
21 14 22 HC C3 HC 90.000
TORSION ANGLES
14 1 9 5 179.974
14 1 9 11 0.026
9 1 14 20 179.974
9 1 14 21 179.974
9 1 14 22 0.026
23 2 13 3 0.026
23 2 13 8 179.974
8 4 6 5 0.026
8 4 6 10 179.974
16 4 6 5 179.974
16 4 6 10 0.026
6 4 8 7 0.026
6 4 8 13 179.974
16 4 8 7 179.974
16 4 8 13 0.026
7 5 6 4 0.026
7 5 6 10 179.974
9 5 6 4 179.974
9 5 6 10 0.026
6 5 7 8 0.026
6 5 7 15 179.974
9 5 7 8 179.974
9 5 7 15 0.026
6 5 9 1 179.974
6 5 9 11 0.026
7 5 9 1 0.026
7 5 9 11 179.974
4 6 10 12 179.974
4 6 10 17 0.026
5 6 10 12 0.026
5 6 10 17 179.974
5 7 8 4 0.026
5 7 8 13 179.974
15 7 8 4 179.974
15 7 8 13 0.026
4 8 13 2 179.974
4 8 13 3 0.026
7 8 13 2 0.026
7 8 13 3 179.974
1 9 11 12 179.974
1 9 11 18 0.026
5 9 11 12 0.026
5 9 11 18 179.974
6 10 12 11 0.026
6 10 12 19 179.974
17 10 12 11 179.974
17 10 12 19 0.026
9 11 12 10 0.026
9 11 12 19 179.974
18 11 12 10 179.974
18 11 12 19 0.026
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