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2-Amino-1-o-tolyl-ethanol 1HCl salt |
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ID: B204067 CAS:133562-34-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(C)cccc1)C(O)CN FORMULA: C9H13NO
MASS: 151.2056
EXACT MASS: 151.0997140
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 O 5 C 6
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C 1 0.0000
C 2 0.6010 0.0000
C 3 0.5954 1.0375 0.0000
N 4 1.5821 2.0750 1.0375 0.0000
O 5 1.0342 1.1965 0.6000 1.1985 0.0000
C 6 0.6000 1.0398 1.0342 1.7939 1.5826 0.0000
C 7 1.0334 1.5829 0.5954 0.5990 1.0342 1.1950
C 8 1.0363 0.5959 1.1985 2.1600 1.0375 1.5840
C 9 1.0416 0.6010 1.5861 2.6126 1.7975 1.2021
C 10 1.0398 1.2000 1.5832 2.3950 2.0740 0.6010
C 11 1.2021 1.0398 1.7975 2.7461 2.1601 1.0416
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 1.7939 0.0000
C 9 2.0750 1.0363 0.0000
C 10 1.7960 1.7959 1.0398 0.0000
C 11 2.1600 1.5840 0.6000 0.6010 0.0000
ATOMIC CHARGES
C 1 0.0052423638
C 2 -0.0234032768
C 3 0.1928786916
N 4 -0.1282188955
O 5 -0.2166904670
C 6 -0.0021040462
C 7 0.1466127046
C 8 0.0307771734
C 9 -0.0044897980
C 10 -0.0002641694
C 11 -0.0003402805
BOND ANGLES
11 10 6 Car Car Car 120.113
10 6 1 Car Car Car 119.944
6 10 11 Car Car Car 120.113
10 11 9 Car Car Car 119.944
TORSION ANGLES
8 2 1 3 0.026
8 2 1 6 179.974
9 2 1 3 179.974
9 2 1 6 0.026
5 3 1 2 0.026
5 3 1 6 179.974
7 3 1 2 179.974
7 3 1 6 0.026
10 6 1 2 0.026
10 6 1 3 179.974
4 7 3 1 179.974
4 7 3 5 0.026
11 9 2 1 0.026
11 9 2 8 179.974
11 10 6 1 0.026
10 11 9 2 0.026
6 10 11 9 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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