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6-Amino-3-fluoro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204052 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(N)CCCc1ccc(c2)F)O FORMULA: C11H14FNO
MASS: 195.2334
EXACT MASS: 195.1059423
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5336 0.0000
C 3 0.5292 0.9579 0.0000
C 4 0.5303 0.8775 0.9184 0.0000
C 5 0.9582 0.5297 1.1948 1.3926 0.0000
C 6 0.9183 1.4285 0.5302 1.0625 1.7210 0.0000
C 7 0.9208 1.3784 1.0620 0.5339 1.8668 0.9204
O 8 0.9000 0.5306 1.4106 0.9534 0.8986 1.8104
N 9 1.4144 0.9000 1.7165 1.7627 0.5303 2.2375
C 10 1.0620 1.5915 0.9208 0.9205 1.9986 0.5338
F 11 1.4047 1.7970 1.5923 0.9208 2.3130 1.4060
C 12 1.1922 1.1927 0.9573 1.7186 0.9584 1.3928
C 13 0.9579 1.1958 0.5336 1.4285 1.1965 0.8775
C 14 1.1959 0.9579 1.1968 1.7090 0.5330 1.7103
C 7 O 8 N 9 C 10 F 11 C 12
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C 7 0.0000
O 8 1.4842 0.0000
N 9 2.2762 0.9956 0.0000
C 10 0.5292 1.8392 2.4753 0.0000
F 11 0.5303 1.7737 2.6705 0.9184 0.0000
C 12 1.9970 1.7146 1.4108 1.8663 2.5228 0.0000
C 13 1.5915 1.7168 1.7169 1.3784 2.1213 0.5306
C 14 2.1039 1.4128 0.8973 2.1045 2.6002 0.5330
C 13 C 14
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C 13 0.0000
C 14 0.9605 0.0000
ATOMIC CHARGES
C 1 0.0074135605
C 2 0.1914041872
C 3 -0.0235995127
C 4 0.0275348759
C 5 0.1263091134
C 6 -0.0021956363
C 7 0.1398881211
O 8 -0.2167429055
N 9 -0.1298643368
C 10 0.0292966346
F 11 -0.2041815426
C 12 0.0062479611
C 13 0.0261631199
C 14 0.0223263602
BOND ANGLES
10 6 3 Car Car Car 119.852
6 3 1 Car Car Car 120.187
12 14 5 C3 C3 C3 128.081
14 5 2 C3 C3 C3 128.676
5 14 12 C3 C3 C3 128.081
14 12 13 C3 C3 C3 129.118
3 6 10 Car Car Car 119.852
6 10 7 Car Car Car 119.961
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
8 2 1 3 179.974
8 2 1 4 0.026
6 3 1 2 179.974
6 3 1 4 0.026
13 3 1 2 0.026
13 3 1 4 179.974
7 4 1 2 179.974
7 4 1 3 0.026
9 5 2 1 179.974
9 5 2 8 0.026
14 5 2 1 0.026
14 5 2 8 179.974
10 6 3 1 0.026
10 6 3 13 179.974
10 7 4 1 0.026
11 7 4 1 179.974
6 10 7 4 0.026
6 10 7 11 179.974
14 12 13 3 0.026
12 13 3 1 0.026
12 13 3 6 179.974
12 14 5 2 0.026
12 14 5 9 179.974
5 14 12 13 0.026
3 6 10 7 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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