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Nicotinic acid N-oxide |
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ID: API-45663 CAS:2398-81-4 Supplier:APIchem SMILES:[O-][n+]1cc(ccc1)C(=O)O ChemMol.com FORMULA: C6H5NO3
MASS: 139.1088
EXACT MASS: 139.0269430
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.3589 0.0000
O 3 3.6056 1.7320 0.0000
N 4 1.0000 3.4641 3.0000 0.0000
C 5 2.6458 1.7320 1.7320 1.7321 0.0000
C 6 1.7321 2.6457 2.0000 1.0001 1.0000 0.0000
C 7 3.0000 2.0000 2.6458 2.0000 1.0001 1.7321
C 8 2.6457 3.0000 3.4641 1.7320 1.7321 2.0000
C 9 1.7320 3.6056 3.6055 1.0000 2.0000 1.7321
C 10 3.4641 1.0000 1.0000 2.6458 1.0000 1.7320
H 11 1.8397 2.8292 1.7732 1.4158 1.4158 0.6200
H 12 3.6200 1.7733 2.8292 2.6200 1.4158 2.2901
H 13 3.1407 3.3533 4.0130 2.2900 2.2901 2.6200
H 14 1.8396 4.2100 4.2100 1.4157 2.6200 2.2901
H 15 4.8708 0.6200 1.8397 4.0130 2.2900 3.1407
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.7320 1.0000 0.0000
C 10 1.7321 2.6458 3.0000 0.0000
H 11 2.2901 2.6200 2.2901 1.8397 0.0000
H 12 0.6200 1.4158 2.2901 1.8397 2.8059 0.0000
H 13 1.4157 0.6200 1.4158 3.1408 3.2400 1.6199
H 14 2.2900 1.4158 0.6200 3.6200 2.8059 2.8059
H 15 2.6200 3.6200 4.2100 1.4158 3.2380 2.3716
H 13 H 14 H 15
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H 13 0.0000
H 14 1.6200 0.0000
H 15 3.9665 4.8184 0.0000
ATOMIC CHARGES
O 1 -0.6197594019
O 2 -0.4769877802
O 3 -0.2449101872
N 4 -0.1766407153
C 5 0.1234279287
C 6 0.1967991483
C 7 -0.0363481673
C 8 0.0041420299
C 9 0.1828602231
C 10 0.3426091050
H 11 0.1398028111
H 12 0.0629450688
H 13 0.0677252018
H 14 0.1389240972
H 15 0.2954106381
BOND ANGLES
15 2 10 HO O3 C2 120.002
10 2 15 C2 O3 HO 120.002
9 4 6 Car Nar Car 120.001
4 6 11 Nar Car HC 120.000
6 4 9 Car Nar Car 120.001
4 9 14 Nar Car HC 119.998
7 5 6 Car Car Car 119.998
5 6 11 Car Car HC 120.002
10 5 6 C2 Car Car 120.001
5 6 11 Car Car HC 120.002
6 5 7 Car Car Car 119.998
5 7 8 Car Car Car 120.001
5 7 12 Car Car HC 119.998
10 5 7 C2 Car Car 120.001
5 7 8 Car Car Car 120.001
5 7 12 Car Car HC 119.998
6 5 10 Car Car C2 120.001
7 5 10 Car Car C2 120.001
12 7 8 HC Car Car 120.001
7 8 9 Car Car Car 120.001
7 8 13 Car Car HC 119.998
8 7 12 Car Car HC 120.001
13 8 9 HC Car Car 120.002
8 9 14 Car Car HC 120.002
9 8 13 Car Car HC 120.002
TORSION ANGLES
15 2 10 3 0.026
15 2 10 5 179.974
1 4 6 5 179.974
1 4 6 11 0.026
9 4 6 5 0.026
9 4 6 11 179.974
1 4 9 8 179.974
1 4 9 14 0.026
6 4 9 8 0.026
6 4 9 14 179.974
7 5 6 4 0.026
7 5 6 11 179.974
10 5 6 4 179.974
10 5 6 11 0.026
6 5 7 8 0.026
6 5 7 12 179.974
10 5 7 8 179.974
10 5 7 12 0.026
6 5 10 2 179.974
6 5 10 3 0.026
7 5 10 2 0.026
7 5 10 3 179.974
5 7 8 9 0.026
5 7 8 13 179.974
12 7 8 9 179.974
12 7 8 13 0.026
7 8 9 4 0.026
7 8 9 14 179.974
13 8 9 4 179.974
13 8 9 14 0.026
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