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[4-(3-Chloro-phenoxy)-cyclohexyl]-methyl-amine 1HCl salt |
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ID: B204092 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(OC2CCC(NC)CC2)cccc1Cl FORMULA: C13H18ClNO
MASS: 239.7411
EXACT MASS: 239.1076919
INTERATOMIC DISTANCES
C 1 C 2 O 3 C 4 N 5 C 6
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C 1 0.0000
C 2 0.5975 0.0000
O 3 1.0375 0.6010 0.0000
C 4 0.6010 1.0375 1.5869 0.0000
N 5 3.3305 2.7421 2.3914 3.7381 0.0000
C 6 1.5829 1.0375 0.5975 2.0750 1.7939 0.0000
Cl 7 1.0375 1.5829 2.0750 0.5975 4.3149 2.6090
C 8 2.7435 2.1600 1.7960 3.1698 0.5954 1.1985
C 9 1.7960 1.1985 1.0378 2.1600 1.5821 0.6000
C 10 2.0750 1.5869 1.0375 2.6131 1.5805 0.6010
C 11 2.3970 1.7995 1.5863 2.7474 1.0334 1.0398
C 12 2.6090 2.0750 1.5829 3.1125 1.0341 1.0375
C 13 1.2000 1.0378 1.5863 1.0398 3.1084 1.7960
C 14 1.0378 0.6000 1.0398 1.1985 2.6085 1.1985
C 15 1.0398 1.1985 1.7995 0.6000 3.6412 2.1600
C 16 3.7391 3.1698 2.7435 4.1931 0.5989 2.1600
Cl 7 C 8 C 9 C 10 C 11 C 12
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Cl 7 0.0000
C 8 3.7391 0.0000
C 9 2.7435 1.0375 0.0000
C 10 3.1125 1.0378 1.0398 0.0000
C 11 3.3358 0.5975 0.6010 1.2000 0.0000
C 12 3.6416 0.6000 1.1985 0.5975 1.0378 0.0000
C 13 1.5863 2.6090 1.5829 2.3970 2.0750 2.7435
C 14 1.7960 2.0750 1.0375 1.7995 1.5869 2.1600
C 15 1.0378 3.1125 2.0750 2.7474 2.6131 3.1698
C 16 4.7527 1.0375 2.0750 1.7960 1.5829 1.1985
C 13 C 14 C 15 C 16
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C 13 0.0000
C 14 0.5975 0.0000
C 15 0.6010 1.0375 0.0000
C 16 3.6416 3.1125 4.1500 0.0000
ATOMIC CHARGES
C 1 0.0482741264
C 2 0.1392171376
O 3 -0.4791451979
C 4 0.0606880444
N 5 -0.2179424237
C 6 0.1659903112
Cl 7 -0.0821416355
C 8 0.0730703660
C 9 0.0449508663
C 10 0.0449508663
C 11 0.0210821437
C 12 0.0210821437
C 13 0.0039777791
C 14 0.0369502432
C 15 0.0115963587
C 16 0.1073988707
BOND ANGLES
8 11 9 C3 C3 C3 119.917
11 9 6 C3 C3 C3 119.944
13 15 4 Car Car Car 119.944
15 4 1 Car Car Car 119.944
4 15 13 Car Car Car 119.944
15 13 14 Car Car Car 119.917
9 11 8 C3 C3 C3 119.917
11 8 12 C3 C3 C3 120.140
TORSION ANGLES
3 2 1 4 179.974
14 2 1 4 0.026
6 3 2 1 179.974
6 3 2 14 0.026
7 4 1 2 179.974
15 4 1 2 0.026
16 5 8 12 0.026
16 5 8 11 179.974
9 6 3 2 0.026
10 6 3 2 179.974
5 8 12 10 179.974
11 8 12 10 0.026
11 9 6 3 179.974
11 9 6 10 0.026
12 10 6 3 179.974
12 10 6 9 0.026
8 11 9 6 0.026
8 12 10 6 0.026
15 13 14 2 0.026
13 14 2 1 0.026
13 14 2 3 179.974
13 15 4 1 0.026
13 15 4 7 179.974
4 15 13 14 0.026
9 11 8 5 179.974
9 11 8 12 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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