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2-Amino-1-(2-iodo-phenyl)-ethanol 1HCl salt |
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ID: B204069 CAS:133562-34-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(I)cccc1)C(O)CN FORMULA: C8H10INO
MASS: 263.0756
EXACT MASS: 262.9807119
INTERATOMIC DISTANCES
C 1 C 2 C 3 I 4 N 5 O 6
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C 1 0.0000
C 2 0.6010 0.0000
C 3 0.5954 1.0375 0.0000
I 4 1.0363 0.5959 1.1985 0.0000
N 5 1.5821 2.0750 1.0375 2.1600 0.0000
O 6 1.0342 1.1965 0.6000 1.0375 1.1985 0.0000
C 7 0.6000 1.0398 1.0342 1.5840 1.7939 1.5826
C 8 1.0334 1.5829 0.5954 1.7939 0.5990 1.0342
C 9 1.0416 0.6010 1.5861 1.0363 2.6126 1.7975
C 10 1.0398 1.2000 1.5832 1.7959 2.3950 2.0740
C 11 1.2021 1.0398 1.7975 1.5840 2.7461 2.1601
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 1.1950 0.0000
C 9 1.2021 2.0750 0.0000
C 10 0.6010 1.7960 1.0398 0.0000
C 11 1.0416 2.1600 0.6000 0.6010 0.0000
ATOMIC CHARGES
C 1 0.0145640449
C 2 0.0284933794
C 3 0.1935853945
I 4 -0.0427710428
N 5 -0.1282185565
O 6 -0.2166652709
C 7 -0.0013689115
C 8 0.1466376543
C 9 0.0055437982
C 10 -0.0002175227
C 11 0.0004170332
BOND ANGLES
11 10 7 Car Car Car 120.113
10 7 1 Car Car Car 119.944
7 10 11 Car Car Car 120.113
10 11 9 Car Car Car 119.944
TORSION ANGLES
4 2 1 3 0.026
4 2 1 7 179.974
9 2 1 3 179.974
9 2 1 7 0.026
6 3 1 2 0.026
6 3 1 7 179.974
8 3 1 2 179.974
8 3 1 7 0.026
10 7 1 2 0.026
10 7 1 3 179.974
5 8 3 1 179.974
5 8 3 6 0.026
11 9 2 1 0.026
11 9 2 4 179.974
11 10 7 1 0.026
10 11 9 2 0.026
7 10 11 9 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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