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4-Methyl-3,6-dichloropyridazine |
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ID: API-9408 CAS:19064-64-3 Supplier:APIchem SMILES:Clc1nnc(Cl)cc1C ChemMol.com FORMULA: C5H4Cl2N2
MASS: 163.0047
EXACT MASS: 161.9751535
INTERATOMIC DISTANCES
Cl 1 Cl 2 N 3 N 4 C 5 C 6
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Cl 1 0.0000
Cl 2 4.0000 0.0000
N 3 1.7320 2.6458 0.0000
N 4 2.6458 1.7320 1.0001 0.0000
C 5 1.7320 2.6458 1.7320 2.0000 0.0000
C 6 2.6457 1.7321 2.0000 1.7321 1.0000 0.0000
C 7 2.0000 3.4641 2.6457 3.0000 1.0000 1.7320
C 8 1.0000 3.0000 1.0000 1.7321 1.0000 1.7320
C 9 3.0000 1.0000 1.7321 1.0000 1.7321 1.0001
H 10 3.1407 1.8397 2.6200 2.2901 1.4158 0.6200
H 11 2.5558 3.1995 2.9083 3.0634 1.1766 1.5200
H 12 2.3716 4.0130 3.2379 3.6200 1.6199 2.2900
H 13 1.4956 3.8121 2.5121 3.0634 1.1766 2.1114
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6458 2.0000 0.0000
H 10 1.8396 2.2901 1.4158 0.0000
H 11 0.6200 2.1114 2.5121 1.4244 0.0000
H 12 0.6200 2.2900 3.2380 2.2900 0.8768 0.0000
H 13 0.6200 1.5200 2.9083 2.3470 1.2399 0.8768
H 13
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H 13 0.0000
ATOMIC CHARGES
Cl 1 -0.0598269067
Cl 2 -0.0600986659
N 3 -0.1359698820
N 4 -0.1362238189
C 5 -0.0089606463
C 6 -0.0172141220
C 7 -0.0366956431
C 8 0.1544512324
C 9 0.1518214724
H 10 0.0651768793
H 11 0.0278467003
H 12 0.0278467003
H 13 0.0278467003
BOND ANGLES
8 3 4 Car Nar Nar 120.001
3 4 9 Nar Nar Car 119.998
4 3 8 Nar Nar Car 120.001
7 5 6 C3 Car Car 119.999
5 6 9 Car Car Car 120.001
5 6 10 Car Car HC 120.001
8 5 6 Car Car Car 120.001
5 6 9 Car Car Car 120.001
5 6 10 Car Car HC 120.001
6 5 7 Car Car C3 119.999
5 7 11 Car C3 HC 89.999
5 7 12 Car C3 HC 179.974
5 7 13 Car C3 HC 90.001
8 5 7 Car Car C3 120.001
5 7 11 Car C3 HC 89.999
5 7 12 Car C3 HC 179.974
5 7 13 Car C3 HC 90.001
6 5 8 Car Car Car 120.001
7 5 8 C3 Car Car 120.001
10 6 9 HC Car Car 119.998
9 6 10 Car Car HC 119.998
12 7 11 HC C3 HC 90.000
13 7 11 HC C3 HC 179.974
11 7 12 HC C3 HC 90.000
13 7 12 HC C3 HC 90.000
11 7 13 HC C3 HC 179.974
12 7 13 HC C3 HC 90.000
TORSION ANGLES
8 3 4 9 0.026
4 3 8 1 179.974
4 3 8 5 0.026
3 4 9 2 179.974
3 4 9 6 0.026
7 5 6 9 179.974
7 5 6 10 0.026
8 5 6 9 0.026
8 5 6 10 179.974
6 5 7 11 0.026
6 5 7 12 0.026
6 5 7 13 179.974
8 5 7 11 179.974
8 5 7 12 179.974
8 5 7 13 0.026
6 5 8 1 179.974
6 5 8 3 0.026
7 5 8 1 0.026
7 5 8 3 179.974
5 6 9 2 179.974
5 6 9 4 0.026
10 6 9 2 0.026
10 6 9 4 179.974
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