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2-Amino-1-phenyl-ethanol 1HCl salt |
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ID: B204060 CAS:7568-93-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(O)CN)ccccc1 FORMULA: C8H11NO
MASS: 137.1790
EXACT MASS: 137.0840640
INTERATOMIC DISTANCES
C 1 C 2 N 3 O 4 C 5 C 6
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C 1 0.0000
C 2 0.6011 0.0000
N 3 1.5829 1.0333 0.0000
O 4 1.0399 0.6000 1.1949 0.0000
C 5 1.0375 0.5974 0.5975 1.0377 0.0000
C 6 0.6000 1.0399 1.7960 1.5879 1.1985 0.0000
C 7 0.5974 1.0375 2.0708 1.1985 1.5828 1.0377
C 8 1.0377 1.5863 2.3934 2.0776 1.7959 0.5974
C 9 1.0375 1.5870 2.6090 1.7996 2.0750 1.1985
C 10 1.1985 1.7996 2.7435 2.1630 2.1600 1.0375
C 7 C 8 C 9 C 10
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C 7 0.0000
C 8 1.2000 0.0000
C 9 0.6011 1.0399 0.0000
C 10 1.0399 0.6011 0.6000 0.0000
ATOMIC CHARGES
C 1 0.0091849946
C 2 0.1931793315
N 3 -0.1282187508
O 4 -0.2166797231
C 5 0.1466233434
C 6 -0.0017912829
C 7 -0.0017912829
C 8 -0.0002442784
C 9 -0.0002442784
C 10 -0.0000180729
BOND ANGLES
10 8 6 Car Car Car 119.917
8 6 1 Car Car Car 120.145
6 8 10 Car Car Car 119.917
8 10 9 Car Car Car 119.939
TORSION ANGLES
4 2 1 6 179.974
4 2 1 7 0.026
5 2 1 6 0.026
5 2 1 7 179.974
3 5 2 1 179.974
3 5 2 4 0.026
8 6 1 2 179.974
8 6 1 7 0.026
9 7 1 2 179.974
9 7 1 6 0.026
10 8 6 1 0.026
10 9 7 1 0.026
8 10 9 7 0.026
6 8 10 9 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
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