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6-Amino-4-fluoro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204042 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(N)CCCc2cccc1F)O FORMULA: C11H14FNO
MASS: 195.2334
EXACT MASS: 195.1059423
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 O 6
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C 1 0.0000
C 2 0.5303 0.0000
C 3 0.5339 0.8775 0.0000
C 4 0.5292 0.9561 0.9205 0.0000
C 5 0.9581 0.5337 1.3967 1.1947 0.0000
O 6 1.0089 0.5306 1.1664 1.4809 0.7367 0.0000
N 7 1.4106 0.9000 1.7627 1.7134 0.5278 0.7447
F 8 0.9241 0.9917 0.5333 1.4074 1.5128 1.0135
C 9 1.0621 1.5880 0.9185 0.9209 1.9986 2.0135
C 10 1.1921 1.1945 1.7220 0.9572 0.9584 1.6331
C 11 0.9204 1.4285 1.0625 0.5338 1.7244 1.9287
C 12 0.9561 1.1958 1.4285 0.5303 1.1983 1.7138
C 13 0.9209 1.3744 0.5303 1.0621 1.8668 1.6967
C 14 1.1918 0.9579 1.7090 1.1927 0.5312 1.2663
N 7 F 8 C 9 C 10 C 11 C 12
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N 7 0.0000
F 8 1.7334 0.0000
C 9 2.4717 1.4060 0.0000
C 10 1.4099 2.0797 1.8663 0.0000
C 11 2.2375 1.5958 0.5303 1.3968 0.0000
C 12 1.7169 1.8787 1.3744 0.5346 0.8775 0.0000
C 13 2.2723 0.9220 0.5292 1.9970 0.9184 1.5880
C 14 0.8973 1.9415 2.1004 0.5312 1.7103 0.9605
C 13 C 14
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C 13 0.0000
C 14 2.0999 0.0000
ATOMIC CHARGES
C 1 0.0326588377
C 2 0.1934799723
C 3 0.1382328604
C 4 -0.0215779153
C 5 0.1263837567
O 6 -0.2166664980
N 7 -0.1298633068
F 8 -0.2044337850
C 9 0.0019637291
C 10 0.0062488887
C 11 -0.0043582087
C 12 0.0262331929
C 13 0.0293710858
C 14 0.0223273903
BOND ANGLES
9 11 4 Car Car Car 119.858
11 4 1 Car Car Car 119.961
10 14 5 C3 C3 C3 128.877
14 5 2 C3 C3 C3 128.181
4 11 9 Car Car Car 119.858
11 9 13 Car Car Car 120.182
5 14 10 C3 C3 C3 128.877
14 10 12 C3 C3 C3 128.621
TORSION ANGLES
5 2 1 3 179.974
5 2 1 4 0.026
6 2 1 3 0.026
6 2 1 4 179.974
8 3 1 2 0.026
8 3 1 4 179.974
13 3 1 2 179.974
13 3 1 4 0.026
11 4 1 2 179.974
11 4 1 3 0.026
12 4 1 2 0.026
12 4 1 3 179.974
7 5 2 1 179.974
7 5 2 6 0.026
14 5 2 1 0.026
14 5 2 6 179.974
11 9 13 3 0.026
14 10 12 4 0.026
9 11 4 1 0.026
9 11 4 12 179.974
10 12 4 1 0.026
10 12 4 11 179.974
9 13 3 1 0.026
9 13 3 8 179.974
10 14 5 2 0.026
10 14 5 7 179.974
4 11 9 13 0.026
5 14 10 12 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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