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6-Hydroxy-1-naphthoic acid |
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ID: API-45744 CAS:2437-17-4 Supplier:APIchem SMILES:c1(cccc2cc(ccc12)O)C(=O)O ChemMol.com FORMULA: C11H8O3
MASS: 188.1794
EXACT MASS: 188.0473441
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 4.0295 4.5690 4.0295 2.6379 1.5230 0.0000
C 7 4.5689 5.4912 5.2758 4.0294 2.6379 1.5230
C 8 4.0294 5.2758 5.4912 4.5689 3.0460 2.6379
C 9 2.6379 4.0295 4.5690 4.0295 2.6379 3.0460
C 10 1.5230 2.6379 3.0460 2.6379 1.5230 2.6379
C 11 1.5230 2.6379 4.0295 4.5690 4.0295 5.2758
O 12 2.6379 4.0295 5.2758 5.4912 4.5690 5.4913
O 13 2.6379 3.0460 4.5690 5.4913 5.2758 6.6386
O 14 6.0920 6.9793 6.6386 5.2758 4.0295 2.6379
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
C 10 3.0460 2.6379 1.5230 0.0000
C 11 5.4912 4.5689 3.0460 2.6379 0.0000
O 12 5.2758 4.0295 2.6379 3.0460 1.5230 0.0000
O 13 6.9792 6.0920 4.5690 4.0295 1.5230 2.6379
O 14 1.5230 2.6379 4.0295 4.5690 6.9792 6.6386
O 13 O 14
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O 13 0.0000
O 14 8.4797 0.0000
ATOMIC CHARGES
C 1 0.0797725619
C 2 0.0065764073
C 3 0.0002120233
C 4 0.0001069206
C 5 0.0033866285
C 6 0.0420294125
C 7 0.1957452514
C 8 0.0420306916
C 9 0.0034896125
C 10 0.0065729406
C 11 0.3877521606
O 12 -0.2405521950
O 13 -0.2405521950
O 14 -0.2865702207
BOND ANGLES
10 1 2 Car Car Car 120.000
1 2 3 Car Car Car 119.999
11 1 2 Cac Car Car 119.999
1 2 3 Car Car Car 119.999
10 5 6 Car Car Car 119.999
5 6 7 Car Car Car 120.000
14 7 8 O3 Car Car 119.999
7 8 9 Car Car Car 120.001
2 1 10 Car Car Car 120.000
11 1 10 Cac Car Car 120.001
6 5 10 Car Car Car 119.999
2 1 11 Car Car Cac 119.999
1 11 12 Car Cac O.co2 120.001
1 11 13 Car Cac O.co2 119.999
10 1 11 Car Car Cac 120.001
1 11 12 Car Cac O.co2 120.001
1 11 13 Car Cac O.co2 119.999
13 11 12 O.co2 Cac O.co2 120.000
12 11 13 O.co2 Cac O.co2 120.000
8 7 14 Car Car O3 119.999
TORSION ANGLES
10 1 2 3 0.026
11 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 179.974
3 4 5 10 0.026
4 5 6 7 179.974
10 5 6 7 0.026
5 6 7 8 0.026
5 6 7 14 179.974
6 7 8 9 0.026
14 7 8 9 179.974
7 8 9 10 0.026
8 9 10 1 179.974
8 9 10 5 0.026
2 1 10 9 179.974
2 1 10 5 0.026
11 1 10 9 0.026
11 1 10 5 179.974
4 5 10 9 179.974
4 5 10 1 0.026
6 5 10 9 0.026
6 5 10 1 179.974
2 1 11 12 179.974
2 1 11 13 0.026
10 1 11 12 0.026
10 1 11 13 179.974
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