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2-Amino-1-(2-bromo-phenyl)-ethanol 1HCl salt |
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ID: B204063 CAS:849928-37-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(Br)cccc1)C(O)CN FORMULA: C8H10BrNO
MASS: 216.0751
EXACT MASS: 214.9945759
INTERATOMIC DISTANCES
C 1 C 2 C 3 Br 4 N 5 O 6
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C 1 0.0000
C 2 0.6010 0.0000
C 3 0.5975 1.0375 0.0000
Br 4 1.0362 0.5958 1.1964 0.0000
N 5 1.5829 2.0750 1.0375 2.1588 0.0000
O 6 1.0341 1.1964 0.5958 1.0375 1.1964 0.0000
C 7 0.6000 1.0398 1.0378 1.5839 1.7960 1.5825
C 8 1.0333 1.5828 0.5974 1.7938 0.6011 1.0341
C 9 1.0417 0.6011 1.5870 1.0362 2.6132 1.7975
C 10 1.0398 1.2000 1.5863 1.7958 2.3970 2.0740
C 11 1.2021 1.0399 1.7996 1.5839 2.7475 2.1601
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 1.1949 0.0000
C 9 1.2021 2.0750 0.0000
C 10 0.6010 1.7959 1.0399 0.0000
C 11 1.0417 2.1600 0.6000 0.6011 0.0000
ATOMIC CHARGES
C 1 0.0154120649
C 2 0.0329946474
C 3 0.1936507683
Br 4 -0.0492467264
N 5 -0.1282185249
O 6 -0.2166629250
C 7 -0.0013008907
C 8 0.1466399772
C 9 0.0064576620
C 10 -0.0002131794
C 11 0.0004871264
BOND ANGLES
11 10 7 Car Car Car 120.118
10 7 1 Car Car Car 119.944
7 10 11 Car Car Car 120.118
10 11 9 Car Car Car 119.939
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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