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2-Amino-5-fluoro-indan-1-ol 1HCl salt |
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ID: B204007 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(C(C(C1)N)O)ccc(c2)F 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 0.5292 0.0000
C 3 0.8594 0.5310 0.0000
C 4 0.8578 0.8591 0.5343 0.0000
C 5 0.5310 0.8593 0.8625 0.5308 0.0000
C 6 0.9205 0.5339 0.9719 1.3860 1.3642 0.0000
C 7 0.5338 0.9204 1.3642 1.3843 0.9719 1.0625
N 8 1.3713 1.3721 0.9467 0.5292 0.9448 1.8854
C 9 0.9208 1.0620 1.5858 1.7572 1.4347 0.9184
O 10 1.3728 0.9458 0.5296 0.9494 1.3762 1.1993
C 11 1.0620 0.9208 1.4347 1.7578 1.5858 0.5303
F 12 1.4088 1.5959 2.1187 2.2627 1.8901 1.4060
C 7 N 8 C 9 O 10 C 11 F 12
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C 7 0.0000
N 8 1.8842 0.0000
C 9 0.5302 2.2818 0.0000
O 10 1.8509 1.1577 1.9900 0.0000
C 11 0.9183 2.2823 0.5292 1.7234 0.0000
F 12 0.9208 2.7800 0.5338 2.5206 0.9204 0.0000
ATOMIC CHARGES
C 1 -0.0199603405
C 2 0.0053801209
C 3 0.1916728425
C 4 0.1306133780
C 5 0.0481406801
C 6 0.0002004306
C 7 0.0251872174
N 8 -0.1295054838
C 9 0.1398129110
O 10 -0.2167320475
C 11 0.0293728486
F 12 -0.2041825572
BOND ANGLES
4 3 2 C3 C3 Car 107.498
3 2 1 C3 Car Car 108.295
11 9 7 Car Car Car 120.187
9 7 1 Car Car Car 119.852
2 3 4 Car C3 C3 107.498
3 4 5 C3 C3 C3 108.142
7 9 11 Car Car Car 120.187
9 11 6 Car Car Car 120.197
TORSION ANGLES
3 2 1 5 0.026
3 2 1 7 179.974
6 2 1 5 179.974
6 2 1 7 0.026
10 3 2 1 179.974
10 3 2 6 0.026
4 3 2 1 0.026
4 3 2 6 179.974
8 4 5 1 179.974
3 4 5 1 0.026
4 5 1 2 0.026
4 5 1 7 179.974
11 6 2 1 0.026
11 6 2 3 179.974
9 7 1 2 0.026
9 7 1 5 179.974
12 9 7 1 179.974
11 9 7 1 0.026
9 11 6 2 0.026
2 3 4 5 0.026
2 3 4 8 179.974
10 3 4 5 179.974
10 3 4 8 0.026
7 9 11 6 0.026
12 9 11 6 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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