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2-Amino-8-fluoro-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204021 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(CCc1cccc2F)N)O FORMULA: C10H12FNO
MASS: 181.2068
EXACT MASS: 181.0902922
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5339 0.0000
C 3 0.5333 0.9241 0.0000
C 4 0.5303 0.9208 0.9220 0.0000
C 5 0.9209 0.5303 1.0642 1.4047 0.0000
C 6 0.9241 1.0667 0.5339 1.4092 0.9220 0.0000
C 7 1.0642 0.9220 0.9209 1.5944 0.5333 0.5303
O 8 0.9205 0.5292 1.4074 1.0620 0.9185 1.5959
N 9 1.4089 0.9209 1.5981 1.8417 0.5339 1.4092
F 10 0.9184 1.0620 1.4060 0.5292 1.5924 1.8425
C 11 1.0641 1.5980 0.9208 0.9241 1.9174 1.4088
C 12 0.9220 1.4092 0.5303 1.0667 1.5944 0.9208
C 13 0.9208 1.4088 1.0641 0.5339 1.8417 1.5980
C 7 O 8 N 9 F 10 C 11 C 12
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C 7 0.0000
O 8 1.4060 0.0000
N 9 0.9241 1.0621 0.0000
F 10 1.9155 0.9208 1.9162 0.0000
C 11 1.8417 1.9184 2.4391 1.4074 0.0000
C 12 1.4047 1.8425 2.1283 1.5959 0.5339 0.0000
C 13 1.9174 1.5959 2.3196 0.9205 0.5333 0.9241
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 0.0326595651
C 2 0.1934907872
C 3 -0.0215302998
C 4 0.1382328633
C 5 0.1267078431
C 6 0.0277662864
C 7 0.0266481029
O 8 -0.2166663483
N 9 -0.1298522088
F 10 -0.2044337850
C 11 0.0019637314
C 12 -0.0043576233
C 13 0.0293710858
BOND ANGLES
6 7 5 C3 C3 C3 120.191
7 5 2 C3 C3 C3 120.191
11 12 3 Car Car Car 119.834
12 3 1 Car Car Car 120.197
3 12 11 Car Car Car 119.834
12 11 13 Car Car Car 119.970
5 7 6 C3 C3 C3 120.191
7 6 3 C3 C3 Car 119.839
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 0.026
6 3 1 4 179.974
12 3 1 2 179.974
12 3 1 4 0.026
10 4 1 2 0.026
10 4 1 3 179.974
13 4 1 2 179.974
13 4 1 3 0.026
7 5 2 1 0.026
7 5 2 8 179.974
9 5 2 1 179.974
9 5 2 8 0.026
7 6 3 1 0.026
7 6 3 12 179.974
6 7 5 2 0.026
6 7 5 9 179.974
12 11 13 4 0.026
11 12 3 1 0.026
11 12 3 6 179.974
11 13 4 1 0.026
11 13 4 10 179.974
3 12 11 13 0.026
5 7 6 3 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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