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[4-(2,4-Dichloro-phenoxy)-cyclohexyl]-methyl-amine 1HCl salt |
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ID: B204094 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(cc(cc1)Cl)Cl)OC1CCC(NC)CC1 FORMULA: C13H17Cl2NO
MASS: 274.1862
EXACT MASS: 273.0687195
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0378 0.5975 0.0000
O 4 0.6010 1.0398 1.5863 0.0000
C 5 0.5975 1.0378 1.2000 1.0375 0.0000
C 6 1.1985 1.0375 0.6010 1.7995 1.0398 0.0000
Cl 7 1.0398 0.6010 1.0375 1.2000 1.5863 1.5869
C 8 1.0375 1.1985 1.7960 0.5975 1.5829 2.1600
N 9 2.7435 2.6090 3.1084 2.3935 3.3320 3.6416
C 10 1.0375 1.1985 1.0398 1.5869 0.6010 0.6000
Cl 11 1.7960 1.5829 1.0375 2.3970 1.5863 0.5975
C 12 2.1600 2.0750 2.6090 1.7960 2.7435 3.1125
C 13 1.1985 1.0375 1.5829 1.0378 1.7960 2.0750
C 14 1.5869 1.7995 2.3970 1.0375 2.0750 2.7474
C 15 1.7995 1.5869 2.0750 1.5863 2.3970 2.6131
C 16 2.0750 2.1600 2.7435 1.5829 2.6090 3.1698
C 17 3.1698 3.1125 3.6416 2.7435 3.7391 4.1500
Cl 7 C 8 N 9 C 10 Cl 11 C 12
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Cl 7 0.0000
C 8 1.0378 0.0000
N 9 2.0709 1.7960 0.0000
C 10 1.7995 2.0750 3.7391 0.0000
Cl 11 2.0750 2.7435 4.1459 1.0378 0.0000
C 12 1.5829 1.1985 0.5975 3.1698 3.6416 0.0000
C 13 0.5975 0.6000 1.5829 2.1600 2.6090 1.0375
C 14 1.5863 0.6010 1.5836 2.6131 3.3358 1.0378
C 15 1.0375 1.0398 1.0334 2.7474 3.1125 0.5975
C 16 1.7960 1.0375 1.0378 3.1125 3.7391 0.6000
C 17 2.6090 2.1600 0.6010 4.1931 4.6763 1.0375
C 13 C 14 C 15 C 16 C 17
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C 13 0.0000
C 14 1.0398 0.0000
C 15 0.6010 1.2000 0.0000
C 16 1.1985 0.5975 1.0378 0.0000
C 17 2.0750 1.7960 1.5829 1.1985 0.0000
ATOMIC CHARGES
C 1 0.1488560116
C 2 0.0923520149
C 3 0.0258469238
O 4 -0.4783203844
C 5 0.0386369449
C 6 0.0587120723
Cl 7 -0.0790541690
C 8 0.1660298218
N 9 -0.2179424237
C 10 0.0145612383
Cl 11 -0.0822144118
C 12 0.0730703660
C 13 0.0449514163
C 14 0.0449514163
C 15 0.0210821460
C 16 0.0210821460
C 17 0.1073988707
BOND ANGLES
3 6 10 Car Car Car 119.944
6 10 5 Car Car Car 119.944
12 15 13 C3 C3 C3 119.917
15 13 8 C3 C3 C3 119.944
10 6 3 Car Car Car 119.944
6 3 2 Car Car Car 119.917
13 15 12 C3 C3 C3 119.917
15 12 16 C3 C3 C3 120.140
TORSION ANGLES
3 2 1 4 179.974
3 2 1 5 0.026
7 2 1 4 0.026
7 2 1 5 179.974
6 3 2 1 0.026
6 3 2 7 179.974
8 4 1 2 0.026
8 4 1 5 179.974
10 5 1 2 0.026
10 5 1 4 179.974
11 6 10 5 179.974
3 6 10 5 0.026
13 8 4 1 0.026
14 8 4 1 179.974
17 9 12 16 0.026
17 9 12 15 179.974
6 10 5 1 0.026
9 12 16 14 179.974
15 12 16 14 0.026
15 13 8 4 179.974
15 13 8 14 0.026
16 14 8 4 179.974
16 14 8 13 0.026
12 15 13 8 0.026
12 16 14 8 0.026
10 6 3 2 0.026
11 6 3 2 179.974
13 15 12 9 179.974
13 15 12 16 0.026
CHIRAL ATOMS
C 8 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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