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2-Amino-6-bromo-indan-1-ol 1HCl salt |
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ID: B203993 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(CC(C1O)N)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 0.6000 0.0000
C 3 0.6009 0.9727 0.0000
C 4 0.9724 0.9724 0.6025 0.0000
C 5 0.9693 0.5996 0.9708 0.5991 0.0000
C 6 0.6010 1.0398 1.0975 1.5654 1.5380 0.0000
C 7 1.0398 0.6010 1.5409 1.5654 1.0979 1.2000
N 8 1.5542 1.5542 1.0714 0.6000 1.0695 2.1320
C 9 1.0375 1.1985 1.6193 1.9853 1.7890 0.5975
O 10 1.0725 1.5557 0.6008 1.0713 1.5530 1.3588
C 11 1.1985 1.0375 1.7908 1.9853 1.6188 1.0378
Br 12 1.5869 1.7995 2.1322 2.5548 2.3889 1.0375
C 7 N 8 C 9 O 10 C 11 Br 12
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C 7 0.0000
N 8 2.1320 0.0000
C 9 1.0378 2.5800 0.0000
O 10 2.0944 1.3068 1.9494 0.0000
C 11 0.5975 2.5800 0.6000 2.2517 0.0000
Br 12 1.5863 3.1411 0.6010 2.3616 1.0398 0.0000
ATOMIC CHARGES
C 1 0.0057285525
C 2 -0.0221609128
C 3 0.1916862955
C 4 0.1306126420
C 5 0.0480682611
C 6 0.0045921306
C 7 -0.0039479313
N 8 -0.1295054869
C 9 0.0343107932
O 10 -0.2167318450
C 11 0.0063558075
Br 12 -0.0490083064
BOND ANGLES
5 4 3 C3 C3 C3 107.778
4 3 1 C3 C3 Car 107.811
11 7 2 Car Car Car 119.917
7 2 1 Car Car Car 119.944
3 4 5 C3 C3 C3 107.778
4 5 2 C3 C3 Car 108.429
2 7 11 Car Car Car 119.917
7 11 9 Car Car Car 120.140
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
10 3 1 2 179.974
10 3 1 6 0.026
8 4 3 1 179.974
8 4 3 10 0.026
5 4 3 1 0.026
5 4 3 10 179.974
4 5 2 1 0.026
4 5 2 7 179.974
9 6 1 2 0.026
9 6 1 3 179.974
11 7 2 1 0.026
11 7 2 5 179.974
11 9 6 1 0.026
12 9 6 1 179.974
7 11 9 6 0.026
7 11 9 12 179.974
3 4 5 2 0.026
8 4 5 2 179.974
2 7 11 9 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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