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(-)-1-[(4-Chlorophenyl)phenylmethyl]piperazine |
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ID: API-9406 CAS:130018-88-1 Supplier:APIchem SMILES:N1(CCNCC1)C(c1ccccc1)c1ccc(cc1)Cl ChemMol.com FORMULA: C17H19ClN2
MASS: 286.7992
EXACT MASS: 286.1236763
INTERATOMIC DISTANCES
N 1 C 2 C 3 N 4 C 5 C 6
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N 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
N 4 3.0460 2.6379 1.5230 0.0000
C 5 2.6379 3.0460 2.6379 1.5230 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 1.5230 2.6379 4.0295 4.5690 4.0295 2.6379
C 8 2.6379 4.0295 5.2758 5.4912 4.5690 3.0460
C 9 3.0460 4.5690 5.4913 5.2758 4.0295 2.6379
C 10 4.5689 6.0920 6.9792 6.6386 5.2758 4.0295
C 11 5.4912 6.9792 8.0589 7.9137 6.6386 5.2758
C 12 5.2758 6.6386 7.9138 8.0590 6.9793 5.4913
C 13 4.0295 5.2758 6.6386 6.9793 6.0920 4.5690
C 14 2.6379 3.0460 4.5690 5.4913 5.2758 4.0295
C 15 4.0295 4.5690 6.0920 6.9793 6.6386 5.2758
C 16 5.2758 5.4912 6.9793 8.0590 7.9137 6.6386
C 17 5.4913 5.2758 6.6386 7.9138 8.0589 6.9792
C 18 4.5690 4.0295 5.2758 6.6386 6.9792 6.0920
C 19 3.0460 2.6379 4.0295 5.2758 5.4912 4.5689
Cl 20 6.9793 6.6386 7.9138 9.2641 9.5111 8.4797
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
C 10 4.0294 2.6379 1.5230 0.0000
C 11 4.5689 3.0460 2.6379 1.5230 0.0000
C 12 4.0295 2.6379 3.0460 2.6379 1.5230 0.0000
C 13 2.6379 1.5230 2.6379 3.0460 2.6379 1.5230
C 14 1.5230 2.6379 4.0295 5.2758 5.4912 4.5690
C 15 2.6379 3.0460 4.5690 5.4912 5.2758 4.0295
C 16 4.0295 4.5689 6.0920 6.9792 6.6385 5.2758
C 17 4.5690 5.4912 6.9793 8.0589 7.9137 6.6386
C 18 4.0295 5.2758 6.6386 7.9137 8.0589 6.9793
C 19 2.6379 4.0294 5.2758 6.6385 6.9792 6.0920
Cl 20 6.0921 6.9793 8.4798 9.5111 9.2641 7.9138
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.0460 0.0000
C 15 2.6379 1.5230 0.0000
C 16 4.0294 2.6379 1.5230 0.0000
C 17 5.2758 3.0460 2.6379 1.5230 0.0000
C 18 5.4912 2.6379 3.0460 2.6379 1.5230 0.0000
C 19 4.5689 1.5230 2.6379 3.0460 2.6379 1.5230
Cl 20 6.6386 4.5690 4.0295 2.6380 1.5230 2.6379
C 19 Cl 20
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C 19 0.0000
Cl 20 4.0295 0.0000
ATOMIC CHARGES
N 1 -0.2643005243
C 2 0.0916088856
C 3 0.1060481822
N 4 -0.2151147139
C 5 0.1060481822
C 6 0.0916088856
C 7 0.1030638657
C 8 -0.0036297076
C 9 -0.0026471378
C 10 -0.0002691978
C 11 -0.0000186698
C 12 -0.0002691978
C 13 -0.0026471378
C 14 -0.0035766463
C 15 -0.0017816075
C 16 0.0111248652
C 17 0.0576531201
C 18 0.0111248652
C 19 -0.0017816075
Cl 20 -0.0822447037
BOND ANGLES
6 1 2 C3 N3 C3 120.000
1 2 3 N3 C3 C3 119.999
7 1 2 C3 N3 C3 119.999
1 2 3 N3 C3 C3 119.999
2 1 6 C3 N3 C3 120.000
7 1 6 C3 N3 C3 120.001
13 8 9 Car Car Car 119.999
8 9 10 Car Car Car 120.000
9 8 13 Car Car Car 119.999
14 7 8 Car C3 Car 120.000
7 8 9 C3 Car Car 120.000
7 8 13 C3 Car Car 120.001
19 14 15 Car Car Car 120.001
14 15 16 Car Car Car 120.001
20 17 18 Cl Car Car 119.999
17 18 19 Car Car Car 119.999
15 14 19 Car Car Car 120.001
18 17 20 Car Car Cl 119.999
8 7 14 Car C3 Car 120.000
7 14 15 C3 Car Car 119.999
7 14 19 C3 Car Car 120.000
2 1 7 C3 N3 C3 119.999
1 7 8 N3 C3 Car 120.001
1 7 14 N3 C3 Car 119.999
6 1 7 C3 N3 C3 120.001
1 7 8 N3 C3 Car 120.001
1 7 14 N3 C3 Car 119.999
TORSION ANGLES
6 1 2 3 0.026
7 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 6 0.026
4 5 6 1 0.026
2 1 6 5 0.026
7 1 6 5 179.974
13 8 9 10 0.026
7 8 9 10 179.974
8 9 10 11 0.026
9 10 11 12 0.026
10 11 12 13 0.026
11 12 13 8 0.026
9 8 13 12 0.026
7 8 13 12 179.974
14 7 8 9 179.974
14 7 8 13 0.026
1 7 8 9 0.026
1 7 8 13 179.974
19 14 15 16 0.026
7 14 15 16 179.974
14 15 16 17 0.026
15 16 17 18 0.026
15 16 17 20 179.974
16 17 18 19 0.026
20 17 18 19 179.974
17 18 19 14 0.026
15 14 19 18 0.026
7 14 19 18 179.974
8 7 14 15 0.026
8 7 14 19 179.974
1 7 14 15 179.974
1 7 14 19 0.026
2 1 7 8 179.974
2 1 7 14 0.026
6 1 7 8 0.026
6 1 7 14 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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