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4-(2-Chloro-phenoxy)-piperidine 1HCl salt |
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ID: B204098 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(OC2CCNCC2)c(Cl)cccc1 FORMULA: C11H14ClNO
MASS: 211.6880
EXACT MASS: 211.0763918
INTERATOMIC DISTANCES
C 1 O 2 N 3 C 4 C 5 Cl 6
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C 1 0.0000
O 2 0.4331 0.0000
N 3 1.5664 1.3041 0.0000
C 4 0.4375 0.7541 1.9939 0.0000
C 5 0.7504 0.4333 0.8708 1.1503 0.0000
Cl 6 0.8125 0.9375 2.2416 0.4700 1.3708 0.0000
C 7 0.8667 0.7504 0.7540 1.3042 0.4331 1.6312
C 8 1.1489 0.7525 0.7561 1.5066 0.4368 1.6322
C 9 1.5066 1.1517 0.4367 1.8980 0.7562 2.0602
C 10 1.3042 1.1503 0.4331 1.7417 0.7541 2.0594
C 11 0.4368 0.7542 1.5065 0.7562 0.8698 1.2032
C 12 0.7562 1.1521 2.3021 0.4368 1.5066 0.7571
C 13 0.7542 1.1498 1.8942 0.8719 1.3029 1.3396
C 14 0.8719 1.3050 2.2605 0.7542 1.5677 1.1642
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.7542 0.0000
C 9 0.8719 0.4375 0.0000
C 10 0.4375 0.8719 0.7542 0.0000
C 11 0.7525 1.3066 1.5707 1.1517 0.0000
C 12 1.5675 1.8968 2.2627 1.9948 0.8709 0.0000
C 13 1.1489 1.7397 1.9940 1.5066 0.4331 0.7541
C 14 1.5066 1.9940 2.3041 1.8980 0.7541 0.4331
C 13 C 14
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C 13 0.0000
C 14 0.4375 0.0000
ATOMIC CHARGES
C 1 0.1488040078
O 2 -0.4782232275
N 3 -0.2177990600
C 4 0.0915123944
C 5 0.1688207148
Cl 6 -0.0790818716
C 7 0.0623419068
C 8 0.0623419068
C 9 0.0924093162
C 10 0.0924093162
C 11 0.0377716653
C 12 0.0144576683
C 13 0.0031673202
C 14 0.0010679421
BOND ANGLES
3 10 7 N3 C3 C3 120.011
10 7 5 C3 C3 C3 120.022
13 14 12 Car Car Car 120.022
14 12 4 Car Car Car 120.231
12 14 13 Car Car Car 120.022
14 13 11 Car Car Car 120.022
7 10 3 C3 C3 N3 120.011
10 3 9 C3 N3 C3 120.254
TORSION ANGLES
5 2 1 4 179.974
5 2 1 11 0.026
10 3 9 8 0.026
6 4 1 2 0.026
6 4 1 11 179.974
12 4 1 2 179.974
12 4 1 11 0.026
7 5 2 1 0.026
8 5 2 1 179.974
10 7 5 2 179.974
10 7 5 8 0.026
9 8 5 2 179.974
9 8 5 7 0.026
3 9 8 5 0.026
3 10 7 5 0.026
13 11 1 2 179.974
13 11 1 4 0.026
14 12 4 1 0.026
14 12 4 6 179.974
14 13 11 1 0.026
13 14 12 4 0.026
12 14 13 11 0.026
7 10 3 9 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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