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6-Bromo-2-methylquinoline |
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ID: API-42733 CAS:877-42-9 Supplier:APIchem SMILES:Brc1cc2c(nc(cc2)C)cc1 ChemMol.com FORMULA: C10H8BrN
MASS: 222.0812
EXACT MASS: 220.9840113
INTERATOMIC DISTANCES
Br 1 N 2 C 3 C 4 C 5 C 6
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Br 1 0.0000
N 2 4.0693 0.0000
C 3 2.7152 1.7321 0.0000
C 4 3.0693 1.0001 1.0000 0.0000
C 5 3.5303 2.0000 1.0001 1.7321 0.0000
C 6 4.6529 1.0000 2.0000 1.7321 1.7320 0.0000
C 7 1.7702 2.6903 1.0416 1.7761 1.7603 3.0416
C 8 4.4273 1.7320 1.7321 2.0000 1.0000 1.0000
C 9 2.7152 1.7603 1.7761 1.0416 2.6903 2.6799
C 10 1.0000 3.0694 1.8001 2.0693 2.7088 3.6767
C 11 1.7701 2.7088 2.0693 1.8001 3.0694 3.5322
C 12 5.6381 1.7320 3.0000 2.6458 2.6457 1.0000
H 13 3.5801 2.6200 1.4158 2.2901 0.6200 2.2901
H 14 1.8859 3.1811 1.4558 2.3299 1.8710 3.3912
H 15 4.9377 2.2900 2.2901 2.6200 1.4157 1.4158
H 16 3.2147 1.8710 2.3299 1.4558 3.1811 2.8620
H 17 1.8858 3.2062 2.6893 2.3593 3.6893 4.0814
H 18 5.5752 1.5200 3.0634 2.5121 2.9083 1.1766
H 19 6.2512 2.2900 3.6200 3.2380 3.2379 1.6199
H 20 5.7673 2.1114 3.0634 2.9083 2.5121 1.1766
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6799 0.0000
C 9 2.0694 3.0416 0.0000
C 10 1.0417 3.5322 1.8002 0.0000
C 11 1.8002 3.6767 1.0417 1.0416 0.0000
C 12 4.0415 1.7320 3.4922 4.6536 4.4241 0.0000
H 13 1.8548 1.4158 3.1851 2.8838 3.4192 3.1407
H 14 0.6199 2.8620 2.6893 1.4559 2.3593 4.3807
H 15 3.1709 0.6200 3.6615 4.0793 4.2811 1.8397
H 16 2.6893 3.3912 0.6199 2.3593 1.4559 3.5457
H 17 2.3594 4.2806 1.4559 1.4558 0.6200 4.9366
H 18 4.0912 2.1114 3.2214 4.5768 4.2125 0.6200
H 19 4.6615 2.2900 4.0383 5.2637 4.9977 0.6200
H 20 4.0864 1.5200 3.8447 4.8098 4.7085 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.7531 0.0000
H 15 1.6199 3.2668 0.0000
H 16 3.7142 3.3092 4.0041 0.0000
H 17 4.0334 2.8788 4.8890 1.6658 0.0000
H 18 3.4624 4.5017 2.3470 3.1770 4.6771 0.0000
H 19 3.7058 4.9963 2.2901 4.0364 5.4915 0.8768
H 20 2.9170 4.3457 1.4245 3.9775 5.2568 1.2399
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
Br 1 -0.0502710569
N 2 -0.2518792073
C 3 0.0014470756
C 4 0.0713264257
C 5 -0.0508493306
C 6 0.0389281345
C 7 -0.0385703504
C 8 -0.0400656120
C 9 -0.0346880491
C 10 0.0185654313
C 11 -0.0457173165
C 12 -0.0223378616
H 13 0.0624636854
H 14 0.0635079484
H 15 0.0635521184
H 16 0.0639212102
H 17 0.0629199665
H 18 0.0292489295
H 19 0.0292489295
H 20 0.0292489295
BOND ANGLES
6 2 4 Car Nar Car 120.001
2 4 9 Nar Car Car 119.116
4 2 6 Car Nar Car 120.001
2 6 8 Nar Car Car 120.001
2 6 12 Nar Car C3 119.999
5 3 4 Car Car Car 119.998
3 4 9 Car Car Car 120.886
7 3 4 Car Car Car 120.886
3 4 9 Car Car Car 120.886
4 3 5 Car Car Car 119.998
3 5 8 Car Car Car 120.001
3 5 13 Car Car HC 119.998
7 3 5 Car Car Car 119.116
3 5 8 Car Car Car 120.001
3 5 13 Car Car HC 119.998
4 3 7 Car Car Car 120.886
3 7 10 Car Car Car 119.554
3 7 14 Car Car HC 120.221
5 3 7 Car Car Car 119.116
3 7 10 Car Car Car 119.554
3 7 14 Car Car HC 120.221
13 5 8 HC Car Car 120.001
5 8 15 Car Car HC 119.998
8 5 13 Car Car HC 120.001
12 6 8 C3 Car Car 120.001
6 8 15 Car Car HC 120.002
8 6 12 Car Car C3 120.001
6 12 18 Car C3 HC 89.999
6 12 19 Car C3 HC 179.974
6 12 20 Car C3 HC 90.001
14 7 10 HC Car Car 120.225
7 10 11 Car Car Car 119.560
10 7 14 Car Car HC 120.225
16 9 11 HC Car Car 120.225
9 11 17 Car Car HC 120.215
11 9 16 Car Car HC 120.225
19 12 18 HC C3 HC 90.000
20 12 18 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
20 12 19 HC C3 HC 90.000
18 12 20 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
TORSION ANGLES
6 2 4 3 0.026
6 2 4 9 179.974
4 2 6 8 0.026
4 2 6 12 179.974
5 3 4 2 0.026
5 3 4 9 179.974
7 3 4 2 179.974
7 3 4 9 0.026
4 3 5 8 0.026
4 3 5 13 179.974
7 3 5 8 179.974
7 3 5 13 0.026
4 3 7 10 0.026
4 3 7 14 179.974
5 3 7 10 179.974
5 3 7 14 0.026
2 4 9 11 179.974
2 4 9 16 0.026
3 4 9 11 0.026
3 4 9 16 179.974
3 5 8 6 0.026
3 5 8 15 179.974
13 5 8 6 179.974
13 5 8 15 0.026
2 6 8 5 0.026
2 6 8 15 179.974
12 6 8 5 179.974
12 6 8 15 0.026
2 6 12 18 0.026
2 6 12 19 0.026
2 6 12 20 179.974
8 6 12 18 179.974
8 6 12 19 179.974
8 6 12 20 0.026
3 7 10 1 179.974
3 7 10 11 0.026
14 7 10 1 0.026
14 7 10 11 179.974
4 9 11 10 0.026
4 9 11 17 179.974
16 9 11 10 179.974
16 9 11 17 0.026
1 10 11 9 179.974
1 10 11 17 0.026
7 10 11 9 0.026
7 10 11 17 179.974
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