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4-chlorobenzamidine hydrochloride |
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ID: B187268 CAS:14401-51-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(=N)(c1ccc(cc1)Cl)N.Cl FORMULA: C7H8Cl2N2
MASS: 191.0578
EXACT MASS: 190.0064536
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.9969 0.0000
N 3 1.0000 1.7303 0.0000
C 4 1.7303 1.0000 2.6446 0.0000
C 5 1.7333 1.0041 2.0011 1.7344 0.0000
N 6 0.9969 1.7250 1.7303 1.9939 2.6435 0.0000
C 7 3.0017 2.0047 3.6069 1.7375 1.7324 3.6040
C 8 2.6466 1.7344 3.4647 1.0041 2.0000 2.9980
C 9 2.6476 1.7375 3.0017 2.0047 1.0006 3.4625
Cl 10 3.9986 3.0017 4.5814 2.6476 2.6439 4.5777
Cl 11 4.9876 4.1000 5.1842 4.2202 3.2677 5.8250
C 7 C 8 C 9 Cl 10 Cl 11
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C 7 0.0000
C 8 1.0006 0.0000
C 9 1.0000 1.7324 0.0000
Cl 10 0.9969 1.7292 1.7303 0.0000
Cl 11 2.5654 3.5606 2.3625 2.1213 0.0000
ATOMIC CHARGES
C 1 0.4766090777
C 2 0.0975306081
N 3 0.2047061705
C 4 0.0088578583
C 5 0.0088578583
N 6 0.2047061705
C 7 0.0576779802
C 8 0.0116493534
C 9 0.0116493534
Cl 10 -0.0822444304
Cl 11 0.0000000000
BOND ANGLES
8 7 9 Car Car Car 119.981
7 9 5 Car Car Car 119.981
9 7 8 Car Car Car 119.981
7 8 4 Car Car Car 120.156
TORSION ANGLES
4 2 1 3 179.974
4 2 1 6 0.026
5 2 1 3 0.026
5 2 1 6 179.974
8 4 2 1 179.974
8 4 2 5 0.026
9 5 2 1 179.974
9 5 2 4 0.026
10 7 9 5 179.974
8 7 9 5 0.026
7 8 4 2 0.026
7 9 5 2 0.026
9 7 8 4 0.026
10 7 8 4 179.974
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