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2-Amino-7-chloro-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204011 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(CCc1ccc(c2)Cl)N)O FORMULA: C10H12ClNO
MASS: 197.6614
EXACT MASS: 197.0607417
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 0.6010 1.0417 1.0398 0.0000
C 5 1.0375 0.5974 1.1985 1.5869 0.0000
C 6 1.0399 1.2000 0.6011 1.5891 1.0377 0.0000
C 7 1.1985 1.0377 1.0375 1.7995 0.6000 0.5974
C 8 1.0398 1.5891 0.6010 1.2000 1.7995 1.0417
C 9 1.0375 1.5870 1.1985 0.5975 2.0750 1.7996
O 10 1.0399 0.6000 1.5879 1.2021 1.0377 1.8000
N 11 1.5870 1.0375 1.7996 2.0792 0.6011 1.5863
C 12 1.1985 1.7996 1.0375 1.0378 2.1600 1.5870
Cl 13 1.5869 2.0792 1.7995 1.0375 2.6131 2.4006
C 7 C 8 C 9 O 10 N 11 C 12
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C 7 0.0000
C 8 1.5869 0.0000
C 9 2.1600 1.0378 0.0000
O 10 1.5865 2.0797 1.7996 0.0000
N 11 1.0399 2.4006 2.6132 1.1985 0.0000
C 12 2.0750 0.5975 0.6000 2.1630 2.7475 0.0000
Cl 13 2.7474 1.5863 0.6010 2.1640 3.1167 1.0398
Cl 13
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Cl 13 0.0000
ATOMIC CHARGES
C 1 0.0060206226
C 2 0.1913709258
C 3 -0.0236408090
C 4 0.0092901866
C 5 0.1266325879
C 6 0.0276950649
C 7 0.0266461454
C 8 -0.0036340911
C 9 0.0574163150
O 10 -0.2167433687
N 11 -0.1298532415
C 12 0.0110535893
Cl 13 -0.0822539271
BOND ANGLES
6 7 5 C3 C3 C3 120.145
7 5 2 C3 C3 C3 120.145
12 8 3 Car Car Car 119.917
8 3 1 Car Car Car 119.944
5 7 6 C3 C3 C3 120.145
7 6 3 C3 C3 Car 119.917
3 8 12 Car Car Car 119.917
8 12 9 Car Car Car 120.140
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
10 2 1 3 179.974
10 2 1 4 0.026
6 3 1 2 0.026
6 3 1 4 179.974
8 3 1 2 179.974
8 3 1 4 0.026
9 4 1 2 179.974
9 4 1 3 0.026
7 5 2 1 0.026
7 5 2 10 179.974
11 5 2 1 179.974
11 5 2 10 0.026
7 6 3 1 0.026
7 6 3 8 179.974
6 7 5 2 0.026
6 7 5 11 179.974
12 8 3 1 0.026
12 8 3 6 179.974
12 9 4 1 0.026
13 9 4 1 179.974
8 12 9 4 0.026
8 12 9 13 179.974
5 7 6 3 0.026
3 8 12 9 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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