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4-Methoxy-pyridin-2-ylamine |
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ID: API-9474 CAS:10201-73-7 Supplier:APIchem SMILES:O(c1cc(ncc1)N)C ChemMol.com FORMULA: C6H8N2O
MASS: 124.1405
EXACT MASS: 124.0636629
INTERATOMIC DISTANCES
O 1 N 2 N 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.0000 0.0000
N 3 3.4641 1.7321 0.0000
C 4 1.0000 2.0000 2.6458 0.0000
C 5 1.7320 1.7320 1.7321 1.0000 0.0000
C 6 2.6457 1.0000 1.0001 1.7320 1.0000 0.0000
C 7 1.7320 1.7320 3.0000 1.0000 1.7320 2.0000
C 8 2.6457 1.0000 2.6458 1.7320 2.0000 1.7320
C 9 1.0000 3.6055 4.3589 1.7320 2.6457 3.4641
H 10 1.8397 2.2901 1.8397 1.4158 0.6201 1.4158
H 11 1.8397 2.2901 3.6201 1.4158 2.2901 2.6200
H 12 3.1408 1.4158 3.1409 2.2901 2.6200 2.2901
H 13 1.1766 3.1879 4.1517 1.5200 2.5121 3.1995
H 14 1.6200 4.0601 4.9341 2.2901 3.2380 4.0130
H 15 1.1766 4.0750 4.6403 2.1114 2.9083 3.8121
H 16 4.0131 1.8397 0.6200 3.1408 2.2901 1.4158
H 17 3.5192 2.2901 0.6200 2.8292 1.8397 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 3.0000 0.0000
H 10 2.2901 2.6200 2.8292 0.0000
H 11 0.6201 1.4158 1.7733 2.8060 0.0000
H 12 1.4158 0.6201 3.3533 3.2401 1.6200 0.0000
H 13 1.4956 2.4825 0.6200 2.8250 1.1752 2.7824
H 14 2.3716 3.3533 0.6201 3.4458 2.0000 3.6200
H 15 2.5558 3.5505 0.6200 2.9659 2.3825 3.9390
H 16 3.3533 2.8292 4.8708 2.4522 3.9666 3.2380
H 17 3.3533 3.1408 4.4726 1.7320 3.9666 3.6740
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.2399 0.8769 0.0000
H 16 4.6147 5.4271 5.1887 0.0000
H 17 4.3482 5.0728 4.6766 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4949510497
N 2 -0.2404905285
N 3 -0.3430428918
C 4 0.1247794803
C 5 0.0196152376
C 6 0.1195794196
C 7 -0.0016978852
C 8 0.0331319946
C 9 0.0787891653
H 10 0.0688464914
H 11 0.0669247353
H 12 0.0831204406
H 13 0.0659931627
H 14 0.0659931627
H 15 0.0659931627
H 16 0.1437079512
H 17 0.1437079512
BOND ANGLES
9 1 4 C3 O3 Car 120.001
1 4 5 O3 Car Car 120.001
1 4 7 O3 Car Car 120.001
4 1 9 Car O3 C3 120.001
1 9 13 O3 C3 HC 90.001
1 9 14 O3 C3 HC 179.974
1 9 15 O3 C3 HC 89.999
8 2 6 Car Nar Car 119.999
6 2 8 Car Nar Car 119.999
2 8 12 Nar Car HC 120.002
16 3 6 HC Npl Car 119.998
17 3 6 HC Npl Car 120.000
6 3 16 Car Npl HC 119.998
17 3 16 HC Npl HC 120.002
6 3 17 Car Npl HC 120.000
16 3 17 HC Npl HC 120.002
7 4 5 Car Car Car 119.999
4 5 6 Car Car Car 120.001
4 5 10 Car Car HC 120.002
5 4 7 Car Car Car 119.999
4 7 8 Car Car Car 120.001
4 7 11 Car Car HC 120.002
10 5 6 HC Car Car 119.997
6 5 10 Car Car HC 119.997
11 7 8 HC Car Car 119.997
7 8 12 Car Car HC 119.997
8 7 11 Car Car HC 119.997
14 9 13 HC C3 HC 89.995
15 9 13 HC C3 HC 179.974
13 9 14 HC C3 HC 89.995
15 9 14 HC C3 HC 90.005
13 9 15 HC C3 HC 179.974
14 9 15 HC C3 HC 90.005
TORSION ANGLES
9 1 4 5 179.974
9 1 4 7 0.026
4 1 9 13 0.026
4 1 9 14 0.026
4 1 9 15 179.974
8 2 6 3 179.974
8 2 6 5 0.026
6 2 8 7 0.026
6 2 8 12 179.974
16 3 6 2 0.026
16 3 6 5 179.974
17 3 6 2 179.974
17 3 6 5 0.026
1 4 5 6 179.974
1 4 5 10 0.026
7 4 5 6 0.026
7 4 5 10 179.974
1 4 7 8 179.974
1 4 7 11 0.026
5 4 7 8 0.026
5 4 7 11 179.974
4 5 6 2 0.026
4 5 6 3 179.974
10 5 6 2 179.974
10 5 6 3 0.026
4 7 8 2 0.026
4 7 8 12 179.974
11 7 8 2 179.974
11 7 8 12 0.026
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