|
5-Methylimidazo[1,2-a]pyridine |
|
|
|
ID: API-42900 CAS:933-69-7 Supplier:APIchem SMILES:n12c(cccc1ncc2)C ChemMol.com FORMULA: C8H8N2
MASS: 132.1625
EXACT MASS: 132.0687483
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
N 2 1.6117 0.0000
C 3 1.0000 2.5576 0.0000
C 4 1.0000 0.9941 1.7320 0.0000
C 5 0.9941 1.6094 1.8228 1.6117 0.0000
C 6 1.7320 2.9792 1.0000 2.0000 2.6956 0.0000
C 7 1.7320 1.8228 2.0000 1.0000 2.5576 1.7320
C 8 1.7320 3.3393 1.0000 2.6457 2.1710 1.7320
C 9 2.0000 2.6956 1.7320 1.7320 2.9792 1.0000
C 10 1.6095 0.9940 2.5962 1.6095 0.9940 3.3000
H 11 1.4479 2.2072 2.0433 2.2101 0.6201 3.0069
H 12 2.2900 3.5979 1.4157 2.6199 3.2152 0.6200
H 13 2.2901 1.9872 2.6200 1.4158 3.0271 2.2901
H 14 1.5200 3.0476 1.1766 2.5121 1.6883 2.1114
H 15 2.2901 3.8747 1.6200 3.2380 2.5651 2.2901
H 16 2.1114 3.7125 1.1766 2.9083 2.7101 1.5200
H 17 2.6199 3.2152 2.2900 2.2900 3.5979 1.4158
H 18 2.2073 1.4478 3.1774 2.2073 1.4478 3.9140
C 7 C 8 C 9 C 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.0000 0.0000
C 9 1.0000 2.6457 0.0000
C 10 2.5962 3.1210 3.3000 0.0000
H 11 3.1227 2.0945 3.4394 1.4479 0.0000
H 12 2.2900 1.8396 1.4158 3.8842 3.4575 0.0000
H 13 0.6200 3.6200 1.4158 2.8922 3.6200 2.8059
H 14 3.0634 0.6200 2.9083 2.6747 1.5116 2.3470
H 15 3.6200 0.6200 3.2380 3.5503 2.3500 2.2900
H 16 3.0634 0.6200 2.5121 3.6188 2.6939 1.4244
H 17 1.4157 3.1407 0.6200 3.8842 4.0585 1.6200
H 18 3.1774 3.6188 3.9140 0.6200 1.7221 4.4924
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 3.6727 0.0000
H 15 4.2400 0.8768 0.0000
H 16 3.6727 1.2400 0.8768 0.0000
H 17 1.6199 3.4624 3.7058 2.9170 0.0000
H 18 3.4235 3.1210 3.9950 4.1497 4.4924 0.0000
ATOMIC CHARGES
N 1 -0.3038924978
N 2 -0.2361180034
C 3 0.0220485979
C 4 0.1376950634
C 5 0.0295162006
C 6 -0.0421119900
C 7 -0.0187863840
C 8 -0.0238721693
C 9 -0.0566643164
C 10 0.0464124880
H 11 0.0828617073
H 12 0.0634829374
H 13 0.0654079660
H 14 0.0291966547
H 15 0.0291966547
H 16 0.0291966547
H 17 0.0619237107
H 18 0.0845067256
BOND ANGLES
4 1 3 Car Nar Car 120.001
1 3 6 Nar Car Car 119.999
1 3 8 Nar Car C3 120.001
5 1 3 Car Nar Car 132.151
1 3 6 Nar Car Car 119.999
1 3 8 Nar Car C3 120.001
3 1 4 Car Nar Car 120.001
1 4 7 Nar Car Car 120.001
5 1 4 Car Nar Car 107.848
1 4 7 Nar Car Car 120.001
3 1 5 Car Nar Car 132.151
1 5 10 Nar Car Car 108.103
1 5 11 Nar Car HC 125.944
4 1 5 Car Nar Car 107.848
1 5 10 Nar Car Car 108.103
1 5 11 Nar Car HC 125.944
10 2 4 Car Nar Car 108.103
2 4 7 Nar Car Car 132.151
4 2 10 Car Nar Car 108.103
2 10 18 Nar Car HC 125.951
8 3 6 C3 Car Car 120.001
3 6 9 Car Car Car 120.001
3 6 12 Car Car HC 119.998
6 3 8 Car Car C3 120.001
3 8 14 Car C3 HC 90.000
3 8 15 Car C3 HC 179.974
3 8 16 Car C3 HC 90.000
11 5 10 HC Car Car 125.953
5 10 18 Car Car HC 125.951
10 5 11 Car Car HC 125.953
12 6 9 HC Car Car 120.002
6 9 17 Car Car HC 120.002
9 6 12 Car Car HC 120.002
13 7 9 HC Car Car 120.001
7 9 17 Car Car HC 119.998
9 7 13 Car Car HC 120.001
15 8 14 HC C3 HC 90.000
16 8 14 HC C3 HC 179.974
14 8 15 HC C3 HC 90.000
16 8 15 HC C3 HC 90.000
14 8 16 HC C3 HC 179.974
15 8 16 HC C3 HC 90.000
TORSION ANGLES
4 1 3 6 0.026
4 1 3 8 179.974
5 1 3 6 179.974
5 1 3 8 0.026
3 1 4 2 179.974
3 1 4 7 0.026
5 1 4 2 0.026
5 1 4 7 179.974
3 1 5 10 179.974
3 1 5 11 0.026
4 1 5 10 0.026
4 1 5 11 179.974
10 2 4 1 0.026
10 2 4 7 179.974
4 2 10 5 0.026
4 2 10 18 179.974
1 3 6 9 0.026
1 3 6 12 179.974
8 3 6 9 179.974
8 3 6 12 0.026
1 3 8 14 0.026
1 3 8 15 180.000
1 3 8 16 179.974
6 3 8 14 179.974
6 3 8 15 180.000
6 3 8 16 0.026
1 4 7 9 0.026
1 4 7 13 179.974
2 4 7 9 179.974
2 4 7 13 0.026
1 5 10 2 0.026
1 5 10 18 179.974
11 5 10 2 179.974
11 5 10 18 0.026
3 6 9 7 0.026
3 6 9 17 179.974
12 6 9 7 179.974
12 6 9 17 0.026
4 7 9 6 0.026
4 7 9 17 179.974
13 7 9 6 179.974
13 7 9 17 0.026
|