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(S)-3-Amino-4-(4-chlorophenyl)butyric acid hydrochloride |
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ID: API-24140 CAS:270596-41-3 Supplier:APIchem SMILES:C(=O)(C[C@H](Cc1ccc(cc1)Cl)N)O.Cl ChemMol.com FORMULA: C10H13Cl2NO2
MASS: 250.1217
EXACT MASS: 249.0323340
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 O 5 O 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 4.0294 2.6379 1.5230 0.0000
O 5 1.5230 2.6379 3.0460 4.5689 0.0000
O 6 1.5230 2.6379 4.0295 5.2758 2.6379 0.0000
C 7 5.2758 4.0295 2.6379 1.5230 5.4912 6.6386
C 8 6.6385 5.2758 4.0294 2.6379 6.9792 7.9137
C 9 7.9137 6.6386 5.2758 4.0295 8.0589 9.2641
C 10 8.0589 6.9793 5.4912 4.5690 7.9137 9.5111
C 11 6.9792 6.0920 4.5689 4.0295 6.6385 8.4797
C 12 5.4912 4.5690 3.0460 2.6379 5.2758 6.9793
Cl 13 9.5111 8.4798 6.9793 6.0921 9.2641 10.9826
N 14 3.0460 2.6379 1.5230 2.6379 2.6379 4.5690
Cl 15 4.4309 5.8844 7.0442 8.4600 4.4309 3.4055
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 3.0460 2.6379 1.5230 0.0000
C 11 2.6379 3.0460 2.6379 1.5230 0.0000
C 12 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
Cl 13 4.5690 4.0295 2.6379 1.5230 2.6380 4.0295
N 14 3.0460 4.5689 5.4912 5.2758 4.0294 2.6379
Cl 15 9.6708 11.0650 12.3023 12.3023 11.0650 9.6708
Cl 13 N 14 Cl 15
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Cl 13 0.0000
N 14 6.6386 0.0000
Cl 15 13.6827 7.0442 0.0000
ATOMIC CHARGES
C 1 0.3663446262
C 2 0.1333220311
C 3 0.1074067368
C 4 0.0459207970
O 5 -0.2456006222
O 6 -0.2456006222
C 7 -0.0206674869
C 8 -0.0033549893
C 9 0.0110721004
C 10 0.0576517717
C 11 0.0110721004
C 12 -0.0033549893
Cl 13 -0.0822447092
N 14 -0.1319667445
Cl 15 0.0000000000
BOND ANGLES
5 1 2 O.co2 Cac C3 120.001
1 2 3 Cac C3 C3 120.000
6 1 2 O.co2 Cac C3 120.000
1 2 3 Cac C3 C3 120.000
14 3 4 N3 C3 C3 120.001
3 4 7 C3 C3 Car 120.000
2 1 5 C3 Cac O.co2 120.001
6 1 5 O.co2 Cac O.co2 119.999
2 1 6 C3 Cac O.co2 120.000
5 1 6 O.co2 Cac O.co2 119.999
12 7 8 Car Car Car 120.001
7 8 9 Car Car Car 120.000
13 10 11 Cl Car Car 120.002
10 11 12 Car Car Car 120.000
8 7 12 Car Car Car 120.001
11 10 13 Car Car Cl 120.002
4 3 14 C3 C3 N3 120.001
TORSION ANGLES
5 1 2 3 0.026
6 1 2 3 179.974
1 2 3 4 179.974
1 2 3 14 0.026
2 3 4 7 179.974
14 3 4 7 0.026
12 7 8 9 0.026
4 7 8 9 179.974
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 13 179.974
9 10 11 12 0.026
13 10 11 12 179.974
10 11 12 7 0.026
8 7 12 11 0.026
4 7 12 11 179.974
3 4 7 8 179.974
3 4 7 12 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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