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3-Hydroxypicolinic acid |
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ID: API-42705 CAS:874-24-8 Supplier:APIchem SMILES:Oc1c(nccc1)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 3.0000 0.0000
O 3 1.7321 1.7320 0.0000
N 4 2.6458 2.0000 2.6457 0.0000
C 5 1.7321 1.7320 1.7320 1.0000 0.0000
C 6 1.0001 2.6457 2.0000 1.7320 1.0000 0.0000
C 7 1.7321 3.4641 3.0000 2.0000 1.7320 1.0000
C 8 2.6458 3.6055 3.6055 1.7320 2.0000 1.7320
C 9 3.0000 3.0000 3.4641 1.0000 1.7320 2.0000
C 10 2.0000 1.0000 1.0000 1.7320 1.0000 1.7320
H 11 1.8397 4.0130 3.3533 2.6200 2.2901 1.4158
H 12 3.1408 4.2100 4.2100 2.2901 2.6200 2.2901
H 13 3.6201 3.3533 4.0130 1.4158 2.2901 2.6200
H 14 0.6200 3.6200 2.2901 3.1408 2.2901 1.4158
H 15 3.3533 0.6200 1.8396 2.6200 2.2901 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 2.6457 3.0000 2.6457 0.0000
H 11 0.6201 1.4158 2.2901 3.1408 0.0000
H 12 1.4158 0.6200 1.4158 3.6200 1.6200 0.0000
H 13 2.2901 1.4158 0.6201 3.1408 2.8060 1.6200
H 14 1.8397 2.8292 3.3533 2.6200 1.7320 3.2380
H 15 4.0130 4.2100 3.6200 1.4158 4.5380 4.8185
H 13 H 14 H 15
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H 13 0.0000
H 14 3.9666 0.0000
H 15 3.9665 3.9665 0.0000
ATOMIC CHARGES
O 1 -0.5043986427
O 2 -0.4759862087
O 3 -0.2432660449
N 4 -0.2451641589
C 5 0.1888872280
C 6 0.1491667208
C 7 -0.0163893242
C 8 -0.0400976570
C 9 0.0287372406
C 10 0.3589639995
H 11 0.0655122669
H 12 0.0633787452
H 13 0.0829618585
H 14 0.2922355919
H 15 0.2954583850
BOND ANGLES
14 1 6 HO O3 Car 120.000
1 6 7 O3 Car Car 119.998
6 1 14 Car O3 HO 120.000
15 2 10 HO O3 C2 120.001
10 2 15 C2 O3 HO 120.001
9 4 5 Car Nar Car 120.001
4 5 6 Nar Car Car 119.999
4 5 10 Nar Car C2 120.001
5 4 9 Car Nar Car 120.001
4 9 13 Nar Car HC 119.997
10 5 6 C2 Car Car 120.001
5 6 7 Car Car Car 120.001
6 5 10 Car Car C2 120.001
11 7 8 HC Car Car 120.002
7 8 9 Car Car Car 119.999
7 8 12 Car Car HC 120.001
8 7 11 Car Car HC 120.002
12 8 9 HC Car Car 120.001
8 9 13 Car Car HC 120.002
9 8 12 Car Car HC 120.001
TORSION ANGLES
14 1 6 5 179.974
14 1 6 7 0.026
15 2 10 3 0.026
15 2 10 5 179.974
9 4 5 6 0.026
9 4 5 10 179.974
5 4 9 8 0.026
5 4 9 13 179.974
4 5 6 1 179.974
4 5 6 7 0.026
10 5 6 1 0.026
10 5 6 7 179.974
4 5 10 2 0.026
4 5 10 3 179.974
6 5 10 2 179.974
6 5 10 3 0.026
1 6 7 8 179.974
1 6 7 11 0.026
5 6 7 8 0.026
5 6 7 11 179.974
6 7 8 9 0.026
6 7 8 12 179.974
11 7 8 9 179.974
11 7 8 12 0.026
7 8 9 4 0.026
7 8 9 13 179.974
12 8 9 4 179.974
12 8 9 13 0.026
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