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2-Amino-4-fluoro-indan-1-ol 1HCl salt |
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ID: B203997 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(C(C(C1)N)O)cccc2F FORMULA: C9H10FNO
MASS: 167.1802
EXACT MASS: 167.0746422
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 0.5995 0.9692 0.0000
C 4 0.9726 0.6008 0.9708 0.0000
C 5 0.9684 0.9684 0.5967 0.6001 0.0000
C 6 0.6011 1.0399 1.0979 1.5409 1.5616 0.0000
N 7 1.5501 1.5501 1.0659 1.0678 0.6000 2.1280
O 8 1.5536 1.0694 1.5525 0.5995 1.0713 2.0918
F 9 1.0399 1.5879 1.3059 2.0098 1.8758 0.6000
C 10 1.0399 0.6011 1.5380 1.0975 1.5616 1.2000
C 11 1.2021 1.0417 1.7927 1.6234 1.9853 1.0398
C 12 1.0417 1.2021 1.6229 1.7945 1.9853 0.6010
N 7 O 8 F 9 C 10 C 11 C 12
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N 7 0.0000
O 8 1.3068 0.0000
F 9 2.3682 2.5934 0.0000
C 10 2.1280 1.3549 1.8000 0.0000
C 11 2.5800 1.9493 1.5878 0.6010 0.0000
C 12 2.5800 2.2516 1.0398 1.0398 0.6000 0.0000
ATOMIC CHARGES
C 1 0.0052672961
C 2 0.0073856634
C 3 0.0503454036
C 4 0.1917409105
C 5 0.1306875530
C 6 0.1359521553
N 7 -0.1295044781
O 8 -0.2167310873
F 9 -0.2045139254
C 10 -0.0019619630
C 11 0.0020399167
C 12 0.0292925551
BOND ANGLES
5 4 2 C3 C3 Car 107.492
4 2 1 C3 Car Car 108.185
11 12 6 Car Car Car 119.944
12 6 1 Car Car Car 120.118
2 4 5 Car C3 C3 107.492
4 5 3 C3 C3 C3 108.412
6 12 11 Car Car Car 119.944
12 11 10 Car Car Car 119.944
TORSION ANGLES
4 2 1 3 0.026
4 2 1 6 179.974
10 2 1 3 179.974
10 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
8 4 2 1 179.974
8 4 2 10 0.026
5 4 2 1 0.026
5 4 2 10 179.974
7 5 3 1 179.974
4 5 3 1 0.026
9 6 1 2 179.974
9 6 1 3 0.026
12 6 1 2 0.026
12 6 1 3 179.974
11 10 2 1 0.026
11 10 2 4 179.974
12 11 10 2 0.026
11 12 6 1 0.026
11 12 6 9 179.974
2 4 5 3 0.026
2 4 5 7 179.974
8 4 5 3 179.974
8 4 5 7 0.026
6 12 11 10 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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