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2,6-Dichloro-4-pyridinecarboxylic acid |
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ID: API-9475 CAS:5398-44-7 Supplier:APIchem SMILES:Clc1nc(Cl)cc(c1)C(=O)O ChemMol.com FORMULA: C6H3Cl2NO2
MASS: 191.9995
EXACT MASS: 190.9540837
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 N 5 C 6
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Cl 1 0.0000
Cl 2 3.4641 0.0000
O 3 4.3589 3.6055 0.0000
O 4 3.6055 4.3589 1.7321 0.0000
N 5 1.7320 1.7321 3.6056 3.6055 0.0000
C 6 2.6457 2.6458 1.7321 1.7320 2.0000 0.0000
C 7 1.7320 3.0000 2.6458 2.0000 1.7320 1.0000
C 8 3.0000 1.7320 2.0000 2.6458 1.7321 1.0001
C 9 1.0000 2.6458 3.4641 3.0000 1.0000 1.7320
C 10 2.6458 1.0000 3.0000 3.4641 1.0001 1.7321
C 11 3.4641 3.4641 1.0001 1.0000 3.0000 1.0000
H 12 1.8397 3.6200 2.8292 1.7732 2.2900 1.4157
H 13 3.6200 1.8397 1.7732 2.8292 2.2901 1.4158
H 14 4.8708 4.2100 0.6200 1.8397 4.2101 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7321 0.0000
C 11 1.7320 1.7321 2.6457 2.6458 0.0000
H 12 0.6200 2.2901 1.4158 2.6200 1.8396 0.0000
H 13 2.2901 0.6200 2.6200 1.4158 1.8397 2.8059
H 14 3.1408 2.6200 4.0131 3.6200 1.4158 3.2380
H 13 H 14
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H 13 0.0000
H 14 2.3716 0.0000
ATOMIC CHARGES
Cl 1 -0.0619487108
Cl 2 -0.0619487108
O 3 -0.4771228189
O 4 -0.2451281856
N 5 -0.2237943480
C 6 0.0645316403
C 7 -0.0107342309
C 8 -0.0107342309
C 9 0.1316642977
C 10 0.1316642977
C 11 0.3369884112
H 12 0.0655772142
H 13 0.0655772142
H 14 0.2954081605
BOND ANGLES
14 3 11 HO O3 C2 119.998
11 3 14 C2 O3 HO 119.998
10 5 9 Car Nar Car 120.001
9 5 10 Car Nar Car 120.001
8 6 7 Car Car Car 120.001
6 7 9 Car Car Car 120.001
6 7 12 Car Car HC 119.998
11 6 7 C2 Car Car 120.001
6 7 9 Car Car Car 120.001
6 7 12 Car Car HC 119.998
7 6 8 Car Car Car 120.001
6 8 10 Car Car Car 119.998
6 8 13 Car Car HC 120.000
11 6 8 C2 Car Car 119.998
6 8 10 Car Car Car 119.998
6 8 13 Car Car HC 120.000
7 6 11 Car Car C2 120.001
8 6 11 Car Car C2 119.998
12 7 9 HC Car Car 120.002
9 7 12 Car Car HC 120.002
13 8 10 HC Car Car 120.002
10 8 13 Car Car HC 120.002
TORSION ANGLES
14 3 11 4 0.026
14 3 11 6 179.974
10 5 9 1 179.974
10 5 9 7 0.026
9 5 10 2 179.974
9 5 10 8 0.026
8 6 7 9 0.026
8 6 7 12 179.974
11 6 7 9 179.974
11 6 7 12 0.026
7 6 8 10 0.026
7 6 8 13 179.974
11 6 8 10 179.974
11 6 8 13 0.026
7 6 11 3 179.974
7 6 11 4 0.026
8 6 11 3 0.026
8 6 11 4 179.974
6 7 9 1 179.974
6 7 9 5 0.026
12 7 9 1 0.026
12 7 9 5 179.974
6 8 10 2 179.974
6 8 10 5 0.026
13 8 10 2 0.026
13 8 10 5 179.974
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