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2-Picoline-N-oxide |
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ID: API-42876 CAS:931-19-1 Supplier:APIchem SMILES:[O-][n+]1c(cccc1)C ChemMol.com FORMULA: C6H7NO
MASS: 109.1259
EXACT MASS: 109.0527638
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.0000 0.0000
C 3 1.7320 1.0000 0.0000
C 4 2.6457 1.7320 1.0000 0.0000
C 5 2.0000 1.7320 1.0000 1.7320 0.0000
C 6 1.7321 1.0001 1.7321 2.0000 2.6458 0.0000
C 7 3.0000 2.0000 1.7320 1.0000 2.6457 1.7321
C 8 2.6458 1.7321 2.0000 1.7321 3.0000 1.0000
H 9 3.1407 2.2900 1.4158 0.6200 1.8397 2.6200
H 10 2.5557 2.1114 1.1766 1.5200 0.6200 2.9083
H 11 2.3715 2.2900 1.6199 2.2900 0.6200 3.2380
H 12 1.4955 1.5200 1.1766 2.1114 0.6200 2.5121
H 13 1.8397 1.4158 2.2901 2.6200 3.1408 0.6200
H 14 3.6200 2.6200 2.2901 1.4158 3.1407 2.2901
H 15 3.1408 2.2901 2.6200 2.2901 3.6200 1.4158
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0001 0.0000
H 9 1.4157 2.2901 0.0000
H 10 2.5121 3.0634 1.4245 0.0000
H 11 3.2379 3.6200 2.2901 0.8768 0.0000
H 12 2.9083 3.0634 2.3470 1.2399 0.8768 0.0000
H 13 2.2901 1.4158 3.2400 3.4624 3.7058 2.9170
H 14 0.6200 1.4158 1.6199 2.9170 3.7058 3.4624
H 15 1.4158 0.6200 2.8059 3.6727 4.2400 3.6727
H 13 H 14 H 15
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H 13 0.0000
H 14 2.8059 0.0000
H 15 1.6200 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.6196033994
N 2 -0.1749617359
C 3 0.1922924094
C 4 0.0063312157
C 5 0.0219835525
C 6 0.1830692735
C 7 -0.0502318469
C 8 0.0033799230
H 9 0.0679935367
H 10 0.0336560926
H 11 0.0336560926
H 12 0.0336560926
H 13 0.1389328503
H 14 0.0621414061
H 15 0.0677045371
BOND ANGLES
1 2 3 O- Nar Car 120.001
1 2 6 O- Nar Car 119.998
3 2 6 Car Nar Car 120.001
2 3 4 Nar Car Car 120.001
2 3 5 Nar Car C3 119.999
4 3 5 Car Car C3 120.001
3 4 7 Car Car Car 120.001
3 4 9 Car Car HC 120.002
7 4 9 Car Car HC 119.998
3 5 10 Car C3 HC 90.001
3 5 11 Car C3 HC 179.974
3 5 12 Car C3 HC 89.999
10 5 11 HC C3 HC 90.000
10 5 12 HC C3 HC 179.974
11 5 12 HC C3 HC 90.000
2 6 8 Nar Car Car 119.998
2 6 13 Nar Car HC 120.000
8 6 13 Car Car HC 120.002
4 7 8 Car Car Car 120.001
4 7 14 Car Car HC 120.001
8 7 14 Car Car HC 119.998
6 8 7 Car Car Car 119.998
6 8 15 Car Car HC 120.002
7 8 15 Car Car HC 120.000
TORSION ANGLES
1 2 3 4 179.974
1 2 3 5 0.026
6 2 3 4 0.026
6 2 3 5 179.974
1 2 6 8 179.974
1 2 6 13 0.026
3 2 6 8 0.026
3 2 6 13 179.974
2 3 4 7 0.026
2 3 4 9 179.974
5 3 4 7 179.974
5 3 4 9 0.026
2 3 5 10 179.974
2 3 5 11 0.026
2 3 5 12 0.026
4 3 5 10 0.026
4 3 5 11 179.974
4 3 5 12 179.974
3 4 7 8 0.026
3 4 7 14 179.974
9 4 7 8 179.974
9 4 7 14 0.026
2 6 8 7 0.026
2 6 8 15 179.974
13 6 8 7 179.974
13 6 8 15 0.026
4 7 8 6 0.026
4 7 8 15 179.974
14 7 8 6 179.974
14 7 8 15 0.026
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