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2-Amino-7-bromo-indan-1-ol 1HCl salt |
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ID: B204002 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(CC(C1O)N)cccc2Br 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 0.5334 0.0000
C 3 0.5297 0.8594 0.0000
C 4 0.8591 0.8591 0.5309 0.0000
C 5 0.8594 0.5297 0.8584 0.5309 0.0000
C 6 0.5338 0.9241 0.9723 1.3859 1.3642 0.0000
N 7 1.3761 1.3761 0.9485 0.5333 0.9485 1.8893
O 8 0.9487 1.3784 0.5349 0.9488 1.3768 1.2032
Br 9 0.9204 1.4074 1.1557 1.6629 1.7775 0.5292
C 10 0.9205 0.5318 1.3613 1.3843 0.9719 1.0625
C 11 1.0641 0.9208 1.5858 1.7578 1.4342 0.9220
C 12 0.9208 1.0641 1.4342 1.7578 1.5858 0.5302
N 7 O 8 Br 9 C 10 C 11 C 12
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N 7 0.0000
O 8 1.1577 0.0000
Br 9 2.1010 1.1402 0.0000
C 10 1.8882 1.8535 1.5917 0.0000
C 11 2.2864 1.9958 1.4060 0.5282 0.0000
C 12 2.2864 1.7272 0.9183 0.9184 0.5334 0.0000
ATOMIC CHARGES
C 1 0.0114672075
C 2 -0.0217168770
C 3 0.1921420873
C 4 0.1306290276
C 5 0.0480836788
C 6 0.0326913669
N 7 -0.1295052635
O 8 -0.2167152778
Br 9 -0.0492567418
C 10 -0.0044223490
C 11 0.0001653651
C 12 0.0064377760
BOND ANGLES
5 4 3 C3 C3 C3 107.883
4 3 1 C3 C3 Car 108.195
11 10 2 Car Car Car 120.619
10 2 1 Car Car Car 119.578
3 4 5 C3 C3 C3 107.883
4 5 2 C3 C3 Car 108.195
2 10 11 Car Car Car 120.619
10 11 12 Car Car Car 119.803
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
10 2 1 3 179.974
10 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
8 3 1 2 179.974
8 3 1 6 0.026
7 4 3 1 179.974
7 4 3 8 0.026
5 4 3 1 0.026
5 4 3 8 179.974
4 5 2 1 0.026
4 5 2 10 179.974
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 5 179.974
10 11 12 6 0.026
11 12 6 1 0.026
11 12 6 9 179.974
3 4 5 2 0.026
7 4 5 2 179.974
2 10 11 12 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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