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(2-Chloro-phenyl)-piperidin-4-yl-methanone 1HCl salt |
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ID: B204110 CAS:792857-93-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(C(=O)C2CCNCC2)c(Cl)cccc1 FORMULA: C12H14ClNO
MASS: 223.6987
EXACT MASS: 223.0763918
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 N 5 C 6
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C 1 0.0000
C 2 0.4368 0.0000
C 3 0.4375 0.7562 0.0000
O 4 0.8375 0.5069 0.9449 0.0000
N 5 1.5675 1.3042 1.9948 1.5885 0.0000
C 6 0.7525 0.4333 1.1517 0.7953 0.8709 0.0000
Cl 7 0.8145 0.9375 0.4733 0.8542 2.2417 1.3708
C 8 0.4331 0.7542 0.7541 1.2317 1.5066 0.8698
C 9 1.3042 1.1517 1.7417 1.5499 0.4368 0.7562
C 10 1.5066 1.1503 1.8980 1.3069 0.4331 0.7541
C 11 0.7540 1.1520 0.4331 1.3777 2.3021 1.5065
C 12 1.1489 0.7504 1.5066 0.8707 0.7541 0.4331
C 13 0.8667 0.7525 1.3042 1.2052 0.7562 0.4368
C 14 0.7500 1.1498 0.8683 1.5875 1.8943 1.3029
C 15 0.8683 1.3050 0.7500 1.6467 2.2606 1.5677
Cl 7 C 8 C 9 C 10 C 11 C 12
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Cl 7 0.0000
C 8 1.2032 0.0000
C 9 2.0602 1.1503 0.0000
C 10 2.0594 1.5677 0.7542 0.0000
C 11 0.7571 0.8708 1.9939 2.2605 0.0000
C 12 1.6312 1.3029 0.8719 0.4375 1.8942 0.0000
C 13 1.6322 0.7504 0.4375 0.8719 1.5664 0.7542
C 14 1.3396 0.4331 1.5045 1.9909 0.7540 1.7360
C 15 1.1642 0.7541 1.8963 2.3013 0.4331 1.9909
C 13 C 14 C 15
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C 13 0.0000
C 14 1.1462 0.0000
C 15 1.5045 0.4375 0.0000
ATOMIC CHARGES
C 1 0.0452505270
C 2 0.1735187287
C 3 0.0603993865
O 4 -0.2913219997
N 5 -0.2180260841
C 6 0.0648191884
Cl 7 -0.0821520029
C 8 0.0036867287
C 9 0.0891408235
C 10 0.0891408235
C 11 0.0114853406
C 12 0.0265230471
C 13 0.0265230471
C 14 0.0001446253
C 15 0.0008678203
BOND ANGLES
5 9 13 N3 C3 C3 119.747
9 13 6 C3 C3 C3 119.747
14 15 11 Car Car Car 120.011
15 11 3 Car Car Car 119.979
11 15 14 Car Car Car 120.011
15 14 8 Car Car Car 120.022
13 9 5 C3 C3 N3 119.747
9 5 10 C3 N3 C3 120.231
TORSION ANGLES
4 2 1 3 0.026
4 2 1 8 179.974
6 2 1 3 179.974
6 2 1 8 0.026
7 3 1 2 0.026
7 3 1 8 179.974
11 3 1 2 179.974
11 3 1 8 0.026
9 5 10 12 0.026
12 6 2 1 179.974
12 6 2 4 0.026
13 6 2 1 0.026
13 6 2 4 179.974
14 8 1 2 179.974
14 8 1 3 0.026
5 9 13 6 0.026
5 10 12 6 0.026
15 11 3 1 0.026
15 11 3 7 179.974
10 12 6 2 179.974
10 12 6 13 0.026
9 13 6 2 179.974
9 13 6 12 0.026
15 14 8 1 0.026
14 15 11 3 0.026
11 15 14 8 0.026
13 9 5 10 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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