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Betahistine Dihydrochloride: |
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ID: B184451 CAS:5579-84-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c(CCNC)cccc1.Cl.Cl FORMULA: C8H14Cl2N2
MASS: 209.1162
EXACT MASS: 208.0534038
INTERATOMIC DISTANCES
N 1 C 2 N 3 Cl 4 Cl 5 C 6
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N 1 0.0000
C 2 0.7463 0.0000
N 3 2.5833 1.9678 0.0000
Cl 4 4.3760 3.6546 2.0201 0.0000
Cl 5 4.1444 3.3997 2.1457 0.7835 0.0000
C 6 1.2958 0.7426 1.2875 3.1500 3.0334 0.0000
C 7 0.7354 1.2875 3.2416 4.9169 4.5972 1.9678
C 8 1.9735 1.2875 0.7468 2.4160 2.2964 0.7432
C 9 3.2467 2.5750 0.7432 1.2836 1.5259 1.9653
C 10 1.2885 0.7458 2.2305 3.5594 3.1546 1.2864
C 11 1.2822 1.4879 3.4075 4.8466 4.4190 2.2305
C 12 1.4875 1.2956 2.9810 4.2181 3.7395 1.9728
H 13 3.6645 2.9334 1.4876 0.7458 0.6702 2.4768
H 14 3.4965 2.7507 1.8611 1.3677 0.7375 2.4824
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.5750 0.0000
C 9 3.8625 1.2875 0.0000
C 10 1.4879 1.4838 2.6785 0.0000
C 11 0.7458 2.6785 3.9323 1.2875 0.0000
C 12 1.2894 2.2342 3.4115 0.7504 0.7396 0.0000
H 13 4.1838 1.7339 0.8585 2.8139 4.1009 3.4744
H 14 3.9042 1.7835 1.4611 2.4413 3.6928 3.0056
H 13 H 14
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H 13 0.0000
H 14 0.7784 0.0000
ATOMIC CHARGES
N 1 -0.2481032128
C 2 0.0604536548
N 3 -0.2161230721
Cl 4 -0.1453996612
Cl 5 -0.1453996612
C 6 0.0645750339
C 7 0.0984467710
C 8 0.0950394458
C 9 0.1074651705
C 10 0.0147854432
C 11 0.0206570615
C 12 0.0028037042
H 13 0.1453996612
H 14 0.1453996612
BOND ANGLES
11 12 10 Car Car Car 119.553
12 10 2 Car Car Car 119.982
10 12 11 Car Car Car 119.553
12 11 7 Car Car Car 120.466
TORSION ANGLES
6 2 1 7 179.974
10 2 1 7 0.026
9 3 8 6 179.974
8 6 2 1 179.974
8 6 2 10 0.026
11 7 1 2 0.026
3 8 6 2 179.974
12 10 2 1 0.026
12 10 2 6 179.974
12 11 7 1 0.026
11 12 10 2 0.026
10 12 11 7 0.026
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