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6-Amino-2-chloro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204032 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(N)CCCc1cc(cc2)Cl)O FORMULA: C11H14ClNO
MASS: 211.6880
EXACT MASS: 211.0763918
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6020 0.0000
C 3 0.6000 1.0828 0.0000
C 4 0.6010 0.9945 1.0398 0.0000
C 5 1.0398 1.6153 0.6010 1.2000 0.0000
C 6 1.0816 0.5983 1.3490 1.5761 1.9453 0.0000
C 7 1.1985 1.7961 1.0375 1.0378 0.5975 2.2547
O 8 1.0160 0.5984 1.5944 1.0817 2.0469 1.0135
C 9 1.0375 1.5543 1.1985 0.5975 1.0378 2.1056
N 10 1.5951 1.0146 1.9376 1.9923 2.5277 0.5986
Cl 11 1.7995 2.3965 1.5869 1.5863 1.0375 2.8511
C 12 1.0828 1.3500 0.6020 1.6153 0.9945 1.3493
C 13 1.3490 1.3493 1.0816 1.9453 1.5761 1.0834
C 14 1.3504 1.0821 1.3504 1.9330 1.9330 0.6020
C 7 O 8 C 9 N 10 Cl 11 C 12
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C 7 0.0000
O 8 2.0782 0.0000
C 9 0.6000 1.6760 0.0000
N 10 2.7922 1.1200 2.5664 0.0000
Cl 11 0.6010 2.6547 1.0398 3.3929 0.0000
C 12 1.5543 1.9379 1.7961 1.9370 2.0306 0.0000
C 13 2.1056 1.9374 2.2547 1.5947 2.6132 0.5983
C 14 2.3732 1.5944 2.3732 1.0146 2.9369 1.0821
C 13 C 14
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C 13 0.0000
C 14 0.6020 0.0000
ATOMIC CHARGES
C 1 0.0052338083
C 2 0.1913346180
C 3 -0.0229029106
C 4 -0.0012392906
C 5 0.0068950331
C 6 0.1263081492
C 7 0.0573408465
O 8 -0.2167438768
C 9 0.0111298137
N 10 -0.1298643410
Cl 11 -0.0822549147
C 12 0.0261884070
C 13 0.0062483004
C 14 0.0223263574
BOND ANGLES
7 5 3 Car Car Car 119.917
5 3 1 Car Car Car 119.944
13 14 6 C3 C3 C3 128.292
14 6 2 C3 C3 C3 128.727
6 14 13 C3 C3 C3 128.292
14 13 12 C3 C3 C3 128.727
3 5 7 Car Car Car 119.917
5 7 9 Car Car Car 120.140
TORSION ANGLES
6 2 1 3 0.026
6 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
5 3 1 2 179.974
5 3 1 4 0.026
12 3 1 2 0.026
12 3 1 4 179.974
9 4 1 2 179.974
9 4 1 3 0.026
7 5 3 1 0.026
7 5 3 12 179.974
10 6 2 1 179.974
10 6 2 8 0.026
14 6 2 1 0.026
14 6 2 8 179.974
11 7 9 4 179.974
5 7 9 4 0.026
7 9 4 1 0.026
13 12 3 1 0.026
13 12 3 5 179.974
14 13 12 3 0.026
13 14 6 2 0.026
13 14 6 10 179.974
6 14 13 12 0.026
3 5 7 9 0.026
3 5 7 11 179.974
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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