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2-Amino-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204010 CAS:103030-73-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(CCc1cccc2)N)O FORMULA: C10H13NO
MASS: 163.2163
EXACT MASS: 163.0997140
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6011 0.0000
C 3 0.6000 1.0399 0.0000
C 4 1.0417 0.6010 1.2021 0.0000
C 5 1.0399 1.2000 0.6011 1.0398 0.0000
C 6 1.2021 1.0398 1.0417 0.6000 0.6010 0.0000
O 7 1.0399 0.6000 1.5879 1.0398 1.8000 1.5878
N 8 1.5870 1.0375 1.7996 0.5975 1.5863 1.0378
C 9 0.5974 1.0375 1.0377 1.5869 1.5863 1.7995
C 10 1.0377 1.5863 0.5974 1.7995 1.0375 1.5869
C 11 1.0375 1.5870 1.1985 2.0792 1.7996 2.1640
C 12 1.1985 1.7996 1.0375 2.1640 1.5870 2.0792
O 7 N 8 C 9 C 10 C 11 C 12
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O 7 0.0000
N 8 1.1985 0.0000
C 9 1.1985 2.0750 0.0000
C 10 2.0776 2.3970 1.2000 0.0000
C 11 1.7996 2.6132 0.6011 1.0399 0.0000
C 12 2.1630 2.7475 1.0399 0.6011 0.6000 0.0000
ATOMIC CHARGES
C 1 0.0051820087
C 2 0.1913447779
C 3 -0.0236935521
C 4 0.1266322292
C 5 0.0276943900
C 6 0.0266461411
O 7 -0.2167437300
N 8 -0.1298532431
C 9 -0.0021048082
C 10 -0.0044996337
C 11 -0.0002641729
C 12 -0.0003404069
BOND ANGLES
5 6 4 C3 C3 C3 119.944
6 4 2 C3 C3 C3 119.944
12 10 3 Car Car Car 119.917
10 3 1 Car Car Car 120.145
4 6 5 C3 C3 C3 119.944
6 5 3 C3 C3 Car 120.118
3 10 12 Car Car Car 119.917
10 12 11 Car Car Car 119.939
TORSION ANGLES
4 2 1 3 0.026
4 2 1 9 179.974
7 2 1 3 179.974
7 2 1 9 0.026
5 3 1 2 0.026
5 3 1 9 179.974
10 3 1 2 179.974
10 3 1 9 0.026
6 4 2 1 0.026
6 4 2 7 179.974
8 4 2 1 179.974
8 4 2 7 0.026
6 5 3 1 0.026
6 5 3 10 179.974
5 6 4 2 0.026
5 6 4 8 179.974
11 9 1 2 179.974
11 9 1 3 0.026
12 10 3 1 0.026
12 10 3 5 179.974
12 11 9 1 0.026
10 12 11 9 0.026
4 6 5 3 0.026
3 10 12 11 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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