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2-Amino-5,7-dichloro-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204015 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(c(cc(c2)Cl)Cl)CCC(C1O)N FORMULA: C10H11Cl2NO
MASS: 232.1064
EXACT MASS: 231.0217693
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 0.6011 1.0399 0.0000
C 4 1.0398 0.6010 1.5891 0.0000
C 5 1.2021 1.0416 1.8032 0.6010 0.0000
C 6 1.0399 0.6011 1.2000 1.0417 1.5910 0.0000
C 7 0.6010 1.0398 1.0417 1.2000 1.0398 1.5891
C 8 1.0416 1.2021 1.5910 1.0398 0.6000 1.8032
C 9 1.0375 1.1985 0.5974 1.7995 2.1639 1.0377
C 10 1.1985 1.0375 1.0377 1.5869 2.0791 0.5974
Cl 11 1.5878 1.0398 2.0797 0.6000 1.0398 1.2021
O 12 1.0399 1.5879 0.6000 2.0797 2.1660 1.8000
N 13 1.5870 1.7996 1.0375 2.4006 2.7514 1.5863
Cl 14 1.5869 1.7995 2.0792 1.5863 1.0378 2.4006
C 7 C 8 C 9 C 10 Cl 11 O 12
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C 7 0.0000
C 8 0.6010 0.0000
C 9 1.5869 2.0791 0.0000
C 10 1.7995 2.1639 0.6000 0.0000
Cl 11 1.8000 1.5878 2.1629 1.7995 0.0000
O 12 1.2021 1.8032 1.0377 1.5865 2.6163 0.0000
N 13 2.0792 2.6173 0.6011 1.0399 2.7501 1.1985
Cl 14 1.0375 0.5975 2.6131 2.7474 2.0776 2.1640
N 13 Cl 14
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N 13 0.0000
Cl 14 3.1167 0.0000
ATOMIC CHARGES
C 1 0.0068273363
C 2 -0.0130595901
C 3 0.1913965661
C 4 0.0543076945
C 5 0.0224471508
C 6 0.0285511457
C 7 0.0093433166
C 8 0.0582563097
C 9 0.1266332968
C 10 0.0266739622
Cl 11 -0.0825544360
O 12 -0.2167430113
N 13 -0.1298532385
Cl 14 -0.0822265026
BOND ANGLES
5 4 2 Car Car Car 120.113
4 2 1 Car Car Car 119.944
6 10 9 C3 C3 C3 120.145
10 9 3 C3 C3 C3 120.145
9 10 6 C3 C3 C3 120.145
10 6 2 C3 C3 Car 119.917
2 4 5 Car Car Car 120.113
4 5 8 Car Car Car 119.944
TORSION ANGLES
4 2 1 3 179.974
4 2 1 7 0.026
6 2 1 3 0.026
6 2 1 7 179.974
9 3 1 2 0.026
9 3 1 7 179.974
12 3 1 2 179.974
12 3 1 7 0.026
11 4 2 1 179.974
11 4 2 6 0.026
5 4 2 1 0.026
5 4 2 6 179.974
4 5 8 7 0.026
4 5 8 14 179.974
10 6 2 1 0.026
10 6 2 4 179.974
8 7 1 2 0.026
8 7 1 3 179.974
5 8 7 1 0.026
14 8 7 1 179.974
10 9 3 1 0.026
10 9 3 12 179.974
13 9 3 1 179.974
13 9 3 12 0.026
6 10 9 3 0.026
6 10 9 13 179.974
9 10 6 2 0.026
2 4 5 8 0.026
11 4 5 8 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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