|
2-Methyl-pyridin-4-ol |
|
|
|
ID: API-9343 CAS:18615-86-6 Supplier:APIchem SMILES:O=c1cc([nH]cc1)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
------------------------------------------------------------------
O 1 0.0000
N 2 3.0000 0.0000
C 3 2.6457 1.0000 0.0000
C 4 1.7320 1.7320 1.0000 0.0000
C 5 3.4641 1.7320 1.0000 1.7320 0.0000
C 6 1.0000 2.0000 1.7320 1.0000 2.6457 0.0000
C 7 2.6458 1.0001 1.7321 2.0000 2.6458 1.7321
C 8 1.7321 1.7321 2.0000 1.7321 3.0000 1.0001
H 9 1.8396 2.2900 1.4158 0.6200 1.8397 1.4157
H 10 3.6200 0.6200 1.4158 2.2901 1.8396 2.6200
H 11 3.1995 2.1114 1.1766 1.5200 0.6200 2.5121
H 12 4.0130 2.2900 1.6199 2.2900 0.6200 3.2379
H 13 3.8121 1.5200 1.1766 2.1114 0.6200 2.9083
H 14 3.1408 1.4158 2.2901 2.6200 3.1408 2.2901
H 15 1.8397 2.2901 2.6200 2.2901 3.6200 1.4158
C 7 C 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
H 9 2.6200 2.2901 0.0000
H 10 1.4158 2.2901 2.8059 0.0000
H 11 2.9083 3.0634 1.4245 2.3470 0.0000
H 12 3.2380 3.6200 2.2901 2.2900 0.8768 0.0000
H 13 2.5121 3.0634 2.3470 1.4244 1.2399 0.8768
H 14 0.6200 1.4158 3.2400 1.6200 3.4624 3.7058
H 15 1.4158 0.6200 2.8059 2.8059 3.6727 4.2400
H 13 H 14 H 15
---------------------------------
H 13 0.0000
H 14 2.9170 0.0000
H 15 3.6727 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.2877988716
N 2 -0.3643534455
C 3 0.0164193837
C 4 0.0039943240
C 5 -0.0243480041
C 6 0.1819646766
C 7 0.0054297554
C 8 0.0010406411
H 9 0.0672900211
H 10 0.1650152814
H 11 0.0291810099
H 12 0.0291810099
H 13 0.0291810099
H 14 0.0807862715
H 15 0.0670169368
BOND ANGLES
7 2 3 Car Nar Car 120.001
2 3 4 Nar Car Car 120.001
2 3 5 Nar Car C3 119.999
10 2 3 HC Nar Car 120.001
2 3 4 Nar Car Car 120.001
2 3 5 Nar Car C3 119.999
3 2 7 Car Nar Car 120.001
2 7 8 Nar Car Car 119.998
2 7 14 Nar Car HC 120.000
10 2 7 HC Nar Car 119.998
2 7 8 Nar Car Car 119.998
2 7 14 Nar Car HC 120.000
3 2 10 Car Nar HC 120.001
7 2 10 Car Nar HC 119.998
5 3 4 C3 Car Car 120.001
3 4 6 Car Car Car 120.001
3 4 9 Car Car HC 120.002
4 3 5 Car Car C3 120.001
3 5 11 Car C3 HC 90.001
3 5 12 Car C3 HC 179.974
3 5 13 Car C3 HC 89.999
9 4 6 HC Car Car 119.998
4 6 8 Car Car Car 120.001
6 4 9 Car Car HC 119.998
12 5 11 HC C3 HC 90.000
13 5 11 HC C3 HC 179.974
11 5 12 HC C3 HC 90.000
13 5 12 HC C3 HC 90.000
11 5 13 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
14 7 8 HC Car Car 120.002
7 8 15 Car Car HC 120.002
8 7 14 Car Car HC 120.002
TORSION ANGLES
7 2 3 4 0.026
7 2 3 5 179.974
10 2 3 4 179.974
10 2 3 5 0.026
3 2 7 8 0.026
3 2 7 14 179.974
10 2 7 8 179.974
10 2 7 14 0.026
2 3 4 6 0.026
2 3 4 9 179.974
5 3 4 6 179.974
5 3 4 9 0.026
2 3 5 11 179.974
2 3 5 12 0.026
2 3 5 13 0.026
4 3 5 11 0.026
4 3 5 12 179.974
4 3 5 13 179.974
3 4 6 1 179.974
3 4 6 8 0.026
9 4 6 1 0.026
9 4 6 8 179.974
1 6 8 7 179.974
1 6 8 15 0.026
4 6 8 7 0.026
4 6 8 15 179.974
2 7 8 6 0.026
2 7 8 15 179.974
14 7 8 6 179.974
14 7 8 15 0.026
|