|
N3-(2-methoxyethyl)-N1-methyl-b-alaninamide |
|
|
|
ID: BBC/431 Supplier:Aronis SMILES:C(=O)(CCNCCOC)NC FORMULA: C7H16N2O2
MASS: 160.2141
EXACT MASS: 160.1211778
INTERATOMIC DISTANCES
C 1 C 2 O 3 N 4 N 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.3306 0.0000
O 3 1.3251 2.3040 0.0000
N 4 1.3391 2.3127 2.3024 0.0000
N 5 3.5089 2.3000 3.9740 4.6126 0.0000
C 6 2.2918 1.3272 2.6469 3.5192 1.3272 0.0000
O 7 6.9000 5.7963 7.0178 8.0953 3.5212 4.6083
C 8 4.5917 3.5130 4.7729 5.7967 1.3272 2.3000
C 9 2.3085 3.5236 2.6560 1.3270 5.7945 4.6003
C 10 5.7905 4.6083 6.0788 6.9209 2.3083 3.5212
C 11 8.0789 6.9083 8.2846 9.2209 4.6083 5.7963
O 7 C 8 C 9 C 10 C 11
-------------------------------------------------------
O 7 0.0000
C 8 2.3083 0.0000
C 9 9.2085 6.9002 0.0000
C 10 1.3272 1.3344 8.0901 0.0000
C 11 1.3272 3.5212 10.3831 2.3000 0.0000
ATOMIC CHARGES
C 1 0.2428900154
C 2 0.1055668904
O 3 -0.2732914728
N 4 -0.2034869636
N 5 -0.2148831536
C 6 0.0984125947
O 7 -0.3495695351
C 8 0.1206929724
C 9 0.1384966642
C 10 0.1610067018
C 11 0.1741652863
BOND ANGLES
TORSION ANGLES
6 2 1 3 0.026
6 2 1 4 179.974
9 4 1 2 179.974
9 4 1 3 0.026
8 5 6 2 179.974
5 6 2 1 179.974
11 7 10 8 179.974
10 8 5 6 179.974
7 10 8 5 179.974
|