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4-(2-Chloro-phenyl)-piperidine 1HCl salt |
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ID: B204122 CAS:82211-92-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(Cl)cccc1)C1CCNCC1 FORMULA: C11H14ClN
MASS: 195.6886
EXACT MASS: 195.0814771
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 Cl 5 C 6
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C 1 0.0000
N 2 1.2625 0.0000
C 3 0.4331 1.5270 0.0000
C 4 0.3958 0.8667 0.7204 0.0000
Cl 5 0.8219 1.5432 0.4789 0.9338 0.0000
C 6 1.1124 0.4331 1.4706 0.7504 1.6195 0.0000
C 7 1.1110 0.4368 1.2625 0.7525 1.1753 0.7542
C 8 0.4331 1.5250 0.7500 0.7160 1.2085 1.2625
C 9 0.7504 1.9497 0.4333 1.1124 0.7542 1.8560
C 10 0.7204 0.7504 1.1209 0.4331 1.3667 0.4333
C 11 0.7182 0.7525 0.8292 0.4368 0.7917 0.8698
C 12 0.7504 1.9481 0.8662 1.1096 1.3416 1.6958
C 13 0.8667 2.1292 0.7504 1.2625 1.1638 1.9497
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4685 0.0000
C 9 1.6958 0.8662 0.0000
C 10 0.8698 0.8292 1.4706 0.0000
C 11 0.4333 1.1181 1.2625 0.7542 0.0000
C 12 1.8542 0.4333 0.7500 1.2625 1.4685 0.0000
C 13 1.9489 0.7504 0.4331 1.5270 1.5260 0.4331
C 13
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C 13 0.0000
ATOMIC CHARGES
C 1 -0.0118322947
N 2 -0.2180289511
C 3 0.0536831604
C 4 0.0260252060
Cl 5 -0.0825729390
C 6 0.0890322740
C 7 0.0890322740
C 8 -0.0034425386
C 9 0.0110753854
C 10 0.0232262344
C 11 0.0232262344
C 12 -0.0002694442
C 13 0.0008453989
BOND ANGLES
2 7 11 N3 C3 C3 119.747
7 11 4 C3 C3 C3 119.747
13 12 8 Car Car Car 120.022
12 8 1 Car Car Car 120.022
11 7 2 C3 C3 N3 119.747
7 2 6 C3 N3 C3 120.231
8 12 13 Car Car Car 120.022
12 13 9 Car Car Car 119.956
TORSION ANGLES
7 2 6 10 0.026
5 3 1 4 0.026
5 3 1 8 179.974
9 3 1 4 179.974
9 3 1 8 0.026
10 4 1 3 179.974
10 4 1 8 0.026
11 4 1 3 0.026
11 4 1 8 179.974
2 6 10 4 0.026
2 7 11 4 0.026
12 8 1 3 0.026
12 8 1 4 179.974
13 9 3 1 0.026
13 9 3 5 179.974
6 10 4 1 179.974
6 10 4 11 0.026
7 11 4 1 179.974
7 11 4 10 0.026
13 12 8 1 0.026
12 13 9 3 0.026
11 7 2 6 0.026
8 12 13 9 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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