|
3-methylpyridine |
|
|
|
ID: B187200 CAS:108-99-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1cc(C)ccc1 FORMULA: C6H7N
MASS: 93.1265
EXACT MASS: 93.0578492
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 1.3035 0.0000
C 3 0.7583 0.7535 0.0000
C 4 0.7426 1.4918 1.2972 0.0000
C 5 1.9872 0.7500 1.2963 2.2417 0.0000
C 6 1.4987 0.7454 1.3001 1.2906 1.2988 0.0000
C 7 1.2958 1.2967 1.5035 0.7442 1.9844 0.7500
C 7
-----------
C 7 0.0000
ATOMIC CHARGES
N 1 -0.2426483843
C 2 -0.0026861354
C 3 0.0945863124
C 4 0.0988618510
C 5 0.0326566932
C 6 -0.0011280496
C 7 0.0203577127
BOND ANGLES
2 6 7 Car Car Car 120.259
6 7 4 Car Car Car 119.469
7 6 2 Car Car Car 120.259
6 2 3 Car Car Car 120.300
TORSION ANGLES
5 2 3 1 179.974
6 2 3 1 0.026
2 3 1 4 0.026
7 4 1 3 0.026
2 6 7 4 0.026
6 7 4 1 0.026
7 6 2 3 0.026
7 6 2 5 179.974
|