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7-Hydroxy-1H-indole-2-carboxylic acid |
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ID: API-30696 CAS:84639-84-9 Supplier:APIchem SMILES:Oc1c2[nH]c(cc2ccc1)C(=O)O ChemMol.com FORMULA: C9H7NO3
MASS: 177.1568
EXACT MASS: 177.0425931
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.8365 0.0000
O 3 4.0576 1.7320 0.0000
N 4 2.1710 2.6707 2.0845 0.0000
C 5 1.7320 3.3236 3.0519 0.9941 0.0000
C 6 2.6457 3.0519 3.3236 1.6117 1.0000 0.0000
C 7 3.1210 1.7320 1.7320 0.9940 1.6095 1.6095
C 8 3.3393 2.0845 2.6707 1.6094 1.6117 0.9941
C 9 1.0000 4.3197 3.8982 1.8228 1.0000 1.7320
C 10 3.0000 3.8982 4.3197 2.5576 1.7320 1.0000
C 11 1.7320 4.9540 4.7759 2.6956 1.7320 2.0000
C 12 2.6457 4.7759 4.9540 2.9792 2.0000 1.7320
C 13 3.9411 1.0000 1.0000 1.7763 2.5788 2.5788
H 14 2.0945 2.9469 1.9634 0.6201 1.4479 2.2101
H 15 3.9419 1.9633 2.9468 2.2071 2.2101 1.4479
H 16 3.6200 3.9682 4.6215 3.0271 2.2901 1.4158
H 17 1.8396 5.5575 5.2991 3.2152 2.2900 2.6199
H 18 3.1407 5.2991 5.5575 3.5979 2.6199 2.2900
H 19 0.6200 5.4531 4.6621 2.7901 2.2900 3.1407
H 20 5.3486 0.6200 1.8396 3.1782 3.8971 3.6682
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.9940 0.0000
C 9 2.5962 2.5576 0.0000
C 10 2.5962 1.8228 2.0000 0.0000
C 11 3.3000 2.9792 1.0000 1.7320 0.0000
C 12 3.3000 2.6956 1.7320 1.0000 1.0000 0.0000
C 13 1.0000 1.7763 3.5401 3.5401 4.2911 4.2911
H 14 1.4479 2.2072 2.0433 3.1227 3.0069 3.4394
H 15 1.4478 0.6200 3.1226 2.0432 3.4394 3.0069
H 16 2.8922 1.9872 2.6200 0.6200 2.2901 1.4158
H 17 3.8842 3.5979 1.4157 2.2900 0.6200 1.4158
H 18 3.8842 3.2152 2.2900 1.4157 1.4158 0.6200
H 19 3.7333 3.9013 1.4158 3.3533 1.8397 2.8292
H 20 2.2901 2.7043 4.8862 4.5179 5.5525 5.3943
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 1.9694 0.0000
H 15 1.9693 2.7881 0.0000
H 16 3.7625 3.6200 2.0176 0.0000
H 17 4.8667 3.4575 4.0584 2.8059 0.0000
H 18 4.8667 4.0585 3.4575 1.6199 1.6200 0.0000
H 19 4.5610 2.7018 4.4923 3.9665 1.7320 3.2380
H 20 1.4158 3.3783 2.5659 4.5784 6.1515 5.9191
H 19 H 20
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H 19 0.0000
H 20 5.9681 0.0000
ATOMIC CHARGES
O 1 -0.5046919126
O 2 -0.4761191287
O 3 -0.2434805931
N 4 -0.3462190786
C 5 0.0890653396
C 6 0.0040450819
C 7 0.1253183574
C 8 -0.0221199732
C 9 0.1406322209
C 10 -0.0523359716
C 11 -0.0180917391
C 12 -0.0576226247
C 13 0.3532835025
H 14 0.1662006021
H 15 0.0646854963
H 16 0.0624116857
H 17 0.0654623711
H 18 0.0618900896
H 19 0.2922302968
H 20 0.2954559777
BOND ANGLES
19 1 9 HO O3 Car 120.002
1 9 11 O3 Car Car 120.001
9 1 19 Car O3 HO 120.002
20 2 13 HO O3 C2 120.001
13 2 20 C2 O3 HO 120.001
7 4 5 Car Nar Car 108.103
4 5 6 Nar Car Car 107.848
4 5 9 Nar Car Car 132.151
14 4 5 HC Nar Car 125.944
4 5 6 Nar Car Car 107.848
4 5 9 Nar Car Car 132.151
5 4 7 Car Nar Car 108.103
4 7 8 Nar Car Car 108.098
4 7 13 Nar Car C2 125.951
14 4 7 HC Nar Car 125.953
4 7 8 Nar Car Car 108.098
4 7 13 Nar Car C2 125.951
5 4 14 Car Nar HC 125.944
7 4 14 Car Nar HC 125.953
9 5 6 Car Car Car 120.001
5 6 8 Car Car Car 107.848
5 6 10 Car Car Car 120.001
6 5 9 Car Car Car 120.001
5 9 11 Car Car Car 119.999
10 6 8 Car Car Car 132.151
6 8 15 Car Car HC 125.947
8 6 10 Car Car Car 132.151
6 10 12 Car Car Car 119.999
6 10 16 Car Car HC 120.001
13 7 8 C2 Car Car 125.951
7 8 15 Car Car HC 125.950
8 7 13 Car Car C2 125.951
16 10 12 HC Car Car 120.001
10 12 18 Car Car HC 119.998
12 10 16 Car Car HC 120.001
17 11 12 HC Car Car 120.002
11 12 18 Car Car HC 120.002
12 11 17 Car Car HC 120.002
TORSION ANGLES
19 1 9 5 179.974
19 1 9 11 0.026
20 2 13 3 0.026
20 2 13 7 179.974
7 4 5 6 0.026
7 4 5 9 179.974
14 4 5 6 179.974
14 4 5 9 0.026
5 4 7 8 0.026
5 4 7 13 179.974
14 4 7 8 179.974
14 4 7 13 0.026
4 5 6 8 0.026
4 5 6 10 179.974
9 5 6 8 179.974
9 5 6 10 0.026
4 5 9 1 0.026
4 5 9 11 179.974
6 5 9 1 179.974
6 5 9 11 0.026
5 6 8 7 0.026
5 6 8 15 179.974
10 6 8 7 179.974
10 6 8 15 0.026
5 6 10 12 0.026
5 6 10 16 179.974
8 6 10 12 179.974
8 6 10 16 0.026
4 7 8 6 0.026
4 7 8 15 179.974
13 7 8 6 179.974
13 7 8 15 0.026
4 7 13 2 179.974
4 7 13 3 0.026
8 7 13 2 0.026
8 7 13 3 179.974
1 9 11 12 179.974
1 9 11 17 0.026
5 9 11 12 0.026
5 9 11 17 179.974
6 10 12 11 0.026
6 10 12 18 179.974
16 10 12 11 179.974
16 10 12 18 0.026
9 11 12 10 0.026
9 11 12 18 179.974
17 11 12 10 179.974
17 11 12 18 0.026
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