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2-Hydroxy-6-chloroquinoxaline |
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ID: API-45716 CAS:2427-71-6 Supplier:APIchem SMILES:Clc1cc2ncc(=O)[nH]c2cc1 ChemMol.com FORMULA: C8H5ClN2O
MASS: 180.5911
EXACT MASS: 180.0090405
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 N 4 C 5 C 6
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Cl 1 0.0000
O 2 5.6381 0.0000
N 3 4.0693 1.7320 0.0000
N 4 3.5303 2.6457 2.0000 0.0000
C 5 3.0693 2.6458 1.0001 1.7321 0.0000
C 6 2.7152 3.0000 1.7321 1.0001 1.0000 0.0000
C 7 2.7152 3.4922 1.7603 2.6903 1.0416 1.7761
C 8 1.7702 4.0415 2.6902 1.7603 1.7760 1.0416
C 9 1.7701 4.4241 2.7088 3.0694 1.8001 2.0693
C 10 1.0000 4.6536 3.0694 2.7088 2.0693 1.8001
C 11 4.6529 1.0000 1.0000 1.7320 1.7321 2.0000
C 12 4.4273 1.7320 1.7320 1.0000 2.0000 1.7321
H 13 3.2148 3.5458 1.8711 3.1812 1.4559 2.3300
H 14 4.4106 1.8396 0.6200 2.6200 1.4158 2.2901
H 15 1.8859 4.3807 3.1811 1.8710 2.3299 1.4558
H 16 1.8858 4.9366 3.2062 3.6893 2.3593 2.6893
H 17 4.9377 1.8397 2.2900 1.4157 2.6200 2.2901
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0693 0.0000
C 9 1.0417 1.8001 0.0000
C 10 1.8002 1.0416 1.0416 0.0000
C 11 2.6799 3.0415 3.5322 3.6767 0.0000
C 12 3.0416 2.6799 3.6767 3.5322 1.0000 0.0000
H 13 0.6200 2.6893 1.4560 2.3594 2.8621 3.3913
H 14 1.8548 3.1850 2.8838 3.4192 1.4158 2.2901
H 15 2.6893 0.6200 2.3593 1.4559 3.3912 2.8620
H 16 1.4559 2.3593 0.6200 1.4558 4.0814 4.2806
H 17 3.6615 3.1709 4.2811 4.0793 1.4158 0.6200
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 1.7531 0.0000
H 15 3.3093 3.7142 0.0000
H 16 1.6658 3.2971 2.8788 0.0000
H 17 4.0041 2.8059 3.2668 4.8890 0.0000
ATOMIC CHARGES
Cl 1 -0.0834722193
O 2 -0.2662421671
N 3 -0.3196052560
N 4 -0.2480968189
C 5 0.0676939558
C 6 0.0887196459
C 7 -0.0348295479
C 8 -0.0159564129
C 9 -0.0413167102
C 10 0.0431117018
C 11 0.2673659215
C 12 0.0925459775
H 13 0.0639141802
H 14 0.1690004312
H 15 0.0653940771
H 16 0.0632719980
H 17 0.0885012432
BOND ANGLES
11 3 5 Car Nar Car 120.001
3 5 6 Nar Car Car 119.998
3 5 7 Nar Car Car 119.116
14 3 5 HC Nar Car 119.998
3 5 6 Nar Car Car 119.998
3 5 7 Nar Car Car 119.116
5 3 11 Car Nar Car 120.001
3 11 12 Nar Car Car 120.001
14 3 11 HC Nar Car 120.001
3 11 12 Nar Car Car 120.001
5 3 14 Car Nar HC 119.998
11 3 14 Car Nar HC 120.001
12 4 6 Car Nar Car 120.001
4 6 8 Nar Car Car 119.120
6 4 12 Car Nar Car 120.001
4 12 17 Nar Car HC 119.998
7 5 6 Car Car Car 120.886
5 6 8 Car Car Car 120.882
6 5 7 Car Car Car 120.886
5 7 9 Car Car Car 119.554
5 7 13 Car Car HC 120.221
13 7 9 HC Car Car 120.225
7 9 10 Car Car Car 119.560
7 9 16 Car Car HC 120.215
9 7 13 Car Car HC 120.225
15 8 10 HC Car Car 120.221
10 8 15 Car Car HC 120.221
16 9 10 HC Car Car 120.225
10 9 16 Car Car HC 120.225
TORSION ANGLES
11 3 5 6 0.026
11 3 5 7 179.974
14 3 5 6 179.974
14 3 5 7 0.026
5 3 11 2 179.974
5 3 11 12 0.026
14 3 11 2 0.026
14 3 11 12 179.974
12 4 6 5 0.026
12 4 6 8 179.974
6 4 12 11 0.026
6 4 12 17 179.974
3 5 6 4 0.026
3 5 6 8 179.974
7 5 6 4 179.974
7 5 6 8 0.026
3 5 7 9 179.974
3 5 7 13 0.026
6 5 7 9 0.026
6 5 7 13 179.974
4 6 8 10 179.974
4 6 8 15 0.026
5 6 8 10 0.026
5 6 8 15 179.974
5 7 9 10 0.026
5 7 9 16 179.974
13 7 9 10 179.974
13 7 9 16 0.026
6 8 10 1 179.974
6 8 10 9 0.026
15 8 10 1 0.026
15 8 10 9 179.974
7 9 10 1 179.974
7 9 10 8 0.026
16 9 10 1 0.026
16 9 10 8 179.974
2 11 12 4 179.974
2 11 12 17 0.026
3 11 12 4 0.026
3 11 12 17 179.974
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