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2-Amino-5-bromo-indan-1-ol 1HCl salt |
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ID: B204008 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(C(C(C1)N)O)ccc(c2)Br FORMULA: C9H10BrNO
MASS: 228.0858
EXACT MASS: 226.9945759
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5333 0.0000
C 3 0.8617 0.5336 0.0000
C 4 0.8630 0.8630 0.5309 0.0000
C 5 0.5336 0.8617 0.8583 0.5308 0.0000
C 6 0.9220 0.5303 0.9723 1.3860 1.3642 0.0000
C 7 0.5282 0.9184 1.3612 1.3843 0.9719 1.0625
N 8 1.3761 1.3761 0.9448 0.5292 0.9448 1.8854
C 9 0.9209 1.0642 1.5896 1.7620 1.4384 0.9241
O 10 1.3783 0.9487 0.5336 0.9494 1.3762 1.1993
C 11 1.0642 0.9209 1.4384 1.7620 1.5896 0.5339
Br 12 1.4040 1.5923 2.1168 2.2627 1.8901 1.4060
C 7 N 8 C 9 O 10 C 11 Br 12
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C 7 0.0000
N 8 1.8842 0.0000
C 9 0.5318 2.2865 0.0000
O 10 1.8509 1.1577 1.9958 0.0000
C 11 0.9204 2.2865 0.5333 1.7273 0.0000
Br 12 0.9208 2.7800 0.5282 2.5206 0.9183 0.0000
ATOMIC CHARGES
C 1 -0.0217023123
C 2 0.0052696105
C 3 0.1916714537
C 4 0.1306126358
C 5 0.0480836511
C 6 -0.0015988977
C 7 0.0022432397
N 8 -0.1295054869
C 9 0.0342359757
O 10 -0.2167320535
C 11 0.0064314676
Br 12 -0.0490092837
BOND ANGLES
4 3 2 C3 C3 Car 108.330
3 2 1 C3 Car Car 107.729
11 9 7 Car Car Car 119.578
9 7 1 Car Car Car 120.625
2 3 4 Car C3 C3 108.330
3 4 5 C3 C3 C3 107.877
7 9 11 Car Car Car 119.578
9 11 6 Car Car Car 119.970
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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