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2-Chloro-1H-imidazo[4,5-b]pyridine hydrochloride |
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ID: API-28800 CAS:104685-82-7 Supplier:APIchem SMILES:c12c(cccn1)[nH]c(n2)Cl.Cl ChemMol.com FORMULA: C6H5Cl2N3
MASS: 190.0300
EXACT MASS: 188.9860525
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 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
N 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 2.4643 2.4643 3.9666 5.0395 5.0395 3.9666
N 8 1.5231 2.4643 3.9051 4.5468 4.1134 2.7826
N 9 2.4643 1.5230 2.7826 4.1134 4.5468 3.9050
Cl 10 3.9410 3.9410 5.4046 6.5490 6.5490 5.4046
Cl 11 6.9545 6.9545 8.3713 9.5809 9.5809 8.3713
C 7 N 8 N 9 Cl 10 Cl 11
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C 7 0.0000
N 8 1.5231 0.0000
N 9 1.5230 2.4643 0.0000
Cl 10 1.5230 2.7140 2.7140 0.0000
Cl 11 4.5690 5.6014 5.6014 3.0460 0.0000
ATOMIC CHARGES
C 1 0.1825796396
C 2 0.1195522874
C 3 0.0238998986
C 4 0.0223361052
C 5 0.1006780131
N 6 -0.2237098638
C 7 0.2253526825
N 8 -0.1960929363
N 9 -0.2136184992
Cl 10 -0.0409773272
Cl 11 0.0000000000
BOND ANGLES
6 1 2 Nar Car Car 120.001
1 2 3 Car Car Car 120.001
1 2 9 Car Car Nar 107.998
8 1 2 Nar Car Car 108.002
1 2 3 Car Car Car 120.001
1 2 9 Car Car Nar 107.998
9 2 3 Nar Car Car 132.001
2 3 4 Car Car Car 120.000
2 1 6 Car Car Nar 120.001
8 1 6 Nar Car Nar 131.997
9 7 8 Nar Car Nar 108.001
10 7 8 Cl Car Nar 125.999
8 7 9 Nar Car Nar 108.001
10 7 9 Cl Car Nar 126.001
2 1 8 Car Car Nar 108.002
6 1 8 Nar Car Nar 131.997
3 2 9 Car Car Nar 132.001
8 7 10 Nar Car Cl 125.999
9 7 10 Nar Car Cl 126.001
TORSION ANGLES
6 1 2 3 0.026
6 1 2 9 179.974
8 1 2 3 179.974
8 1 2 9 0.026
1 2 3 4 0.026
9 2 3 4 179.974
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
2 1 6 5 0.026
8 1 6 5 179.974
9 7 8 1 0.026
10 7 8 1 179.974
8 7 9 2 0.026
10 7 9 2 179.974
2 1 8 7 0.026
6 1 8 7 179.974
1 2 9 7 0.026
3 2 9 7 179.974
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