|
2-Methoxyisonicotinamide |
|
|
|
ID: API-28871 CAS:105612-50-8 Supplier:APIchem SMILES:c1cnc(cc1C(=O)N)OC ChemMol.com FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.5416 0.0000
N 3 0.9370 0.5396 0.0000
C 4 1.0827 0.9375 0.5432 0.0000
C 5 0.9375 1.0827 0.9390 0.5416 0.0000
C 6 0.5375 0.9334 1.0792 0.9354 0.5411 0.0000
C 7 0.9334 1.4284 1.6209 1.4297 0.9355 0.5417
O 8 1.0792 1.6208 1.9484 1.8724 1.4295 0.9370
N 9 1.4295 1.8724 1.9494 1.6208 1.0792 0.9390
O 10 1.6223 1.4301 0.9375 0.5396 0.9370 1.4295
C 11 1.9479 1.6203 1.0807 0.9334 1.4284 1.8689
C 7 O 8 N 9 O 10 C 11
-------------------------------------------------------
C 7 0.0000
O 8 0.5396 0.0000
N 9 0.5431 0.9375 0.0000
O 10 1.8725 2.3559 1.9484 0.0000
C 11 2.3532 2.8058 2.4736 0.5375 0.0000
ATOMIC CHARGES
C 1 0.0255093617
C 2 0.1022083147
N 3 -0.2101378678
C 4 0.2251261786
C 5 0.0623299794
C 6 0.0628391828
C 7 0.2843704472
O 8 -0.2666639376
N 9 -0.0836928336
O 10 -0.4561209780
C 11 0.2542321526
BOND ANGLES
10 4 5 O3 Car Car 120.133
4 5 6 Car Car Car 119.531
7 6 1 C2 Car Car 119.746
6 1 2 Car Car Car 119.746
9 7 8 Nam C2 O2 119.969
8 7 9 O2 C2 Nam 119.969
1 6 7 Car Car C2 119.746
6 7 8 Car C2 O2 120.124
6 7 9 Car C2 Nam 119.907
5 4 10 Car Car O3 120.133
4 10 11 Car O3 C3 120.133
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 10 179.974
3 4 5 6 0.026
10 4 5 6 179.974
4 5 6 1 0.026
4 5 6 7 179.974
5 6 1 2 0.026
7 6 1 2 179.974
5 6 7 8 179.974
5 6 7 9 0.026
1 6 7 8 0.026
1 6 7 9 179.974
3 4 10 11 0.026
5 4 10 11 179.974
|