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4-Bromopyridine-3-carboxylic acid |
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ID: API-9491 CAS:15366-62-8 Supplier:APIchem SMILES:c1cncc(c1Br)C(=O)O ChemMol.com FORMULA: C6H4BrNO2
MASS: 202.0055
EXACT MASS: 200.9425404
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
N 3 1.0398 0.6010 0.0000
C 4 1.1985 1.0375 0.5975 0.0000
C 5 1.0375 1.1985 1.0378 0.6000 0.0000
C 6 0.6010 1.0398 1.2000 1.0378 0.5975 0.0000
Br 7 1.0362 1.5839 1.7958 1.5825 1.0341 0.5958
C 8 1.5869 1.7995 1.5863 1.0398 0.6010 1.0375
O 9 1.7974 2.1600 2.0740 1.5839 1.0362 1.1964
O 10 2.0792 2.1640 1.7996 1.2021 1.0417 1.5870
Br 7 C 8 O 9 O 10
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Br 7 0.0000
C 8 1.1964 0.0000
O 9 1.0375 0.5958 0.0000
O 10 1.7975 0.6011 1.0362 0.0000
ATOMIC CHARGES
C 1 0.0275828568
C 2 0.0993963612
N 3 -0.2420689890
C 4 0.1059282037
C 5 0.1050654120
C 6 0.0439961664
Br 7 -0.0486840415
C 8 0.3897413833
O 9 -0.2404786765
O 10 -0.2404786765
BOND ANGLES
8 5 6 Cac Car Car 119.917
5 6 1 Car Car Car 119.917
5 6 7 Car Car Br 120.140
7 6 1 Br Car Car 119.944
6 1 2 Car Car Car 119.944
1 6 7 Car Car Br 119.944
6 5 8 Car Car Cac 119.917
5 8 9 Car Cac O.co2 119.944
5 8 10 Car Cac O.co2 120.118
10 8 9 O.co2 Cac O.co2 119.939
9 8 10 O.co2 Cac O.co2 119.939
TORSION ANGLES
8 5 6 1 179.974
8 5 6 7 0.026
4 5 6 1 0.026
4 5 6 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
6 5 8 9 0.026
6 5 8 10 179.974
4 5 8 9 179.974
4 5 8 10 0.026
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 8 179.974
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