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2-Amino-7-bromo-1,2,3,4-tetrahydro-naphthalen-1-ol 1HCl salt |
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ID: B204013 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12C(C(CCc1ccc(c2)Br)N)O FORMULA: C10H12BrNO
MASS: 242.1124
EXACT MASS: 241.0102260
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5975 0.0000
C 3 0.6000 1.0378 0.0000
C 4 0.6010 1.0375 1.0398 0.0000
C 5 1.0375 0.6010 1.1985 1.5869 0.0000
C 6 1.0378 1.2000 0.5975 1.5863 1.0398 0.0000
C 7 1.1985 1.0398 1.0375 1.7995 0.6000 0.6010
C 8 1.0398 1.5863 0.6010 1.2000 1.7995 1.0375
C 9 1.0416 1.5869 1.2021 0.6010 2.0791 1.7995
O 10 1.0378 0.6000 1.5865 1.1985 1.0398 1.8000
N 11 1.5870 1.0417 1.7996 2.0792 0.6011 1.5891
C 12 1.2021 1.7995 1.0416 1.0398 2.1639 1.5869
Br 13 1.5869 2.0750 1.7995 1.0375 2.6131 2.3970
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 2.1639 1.0398 0.0000
O 10 1.5878 2.0776 1.7995 0.0000
N 11 1.0399 2.4006 2.6173 1.2021 0.0000
C 12 2.0791 0.6010 0.6000 2.1629 2.7514 0.0000
Br 13 2.7474 1.5863 0.5975 2.1600 3.1167 1.0378
Br 13
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Br 13 0.0000
ATOMIC CHARGES
C 1 0.0056715372
C 2 0.1913600017
C 3 -0.0236628446
C 4 0.0045914152
C 5 0.1266324378
C 6 0.0276947825
C 7 0.0266461436
C 8 -0.0039944258
C 9 0.0343107881
O 10 -0.2167435199
N 11 -0.1298532422
C 12 0.0063552327
Br 13 -0.0490083064
BOND ANGLES
6 7 5 C3 C3 C3 119.944
7 5 2 C3 C3 C3 119.944
12 8 3 Car Car Car 120.113
8 3 1 Car Car Car 119.944
5 7 6 C3 C3 C3 119.944
7 6 3 C3 C3 Car 119.917
3 8 12 Car Car Car 120.113
8 12 9 Car Car Car 119.944
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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