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2-(2-Amino-1-hydroxy-ethyl)-benzonitrile 1HCl salt |
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ID: B204068 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cccc(c1C#N)C(CN)O FORMULA: C9H10N2O
MASS: 162.1885
EXACT MASS: 162.0793130
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.5854 1.7979 1.5854 1.0374 0.5979 1.0374
C 8 2.0749 2.1599 1.7969 1.1969 1.0357 1.5840
N 9 2.6099 2.7441 2.3948 1.7948 1.5820 2.0731
O 10 1.7968 2.1598 2.0748 1.5838 1.0356 1.1968
C 11 1.0390 1.5873 1.8000 1.5876 1.0394 0.6000
N 12 1.4345 1.8703 1.8966 1.5020 0.9034 0.8468
C 7 C 8 N 9 O 10 C 11 N 12
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C 7 0.0000
C 8 0.5980 0.0000
N 9 1.0357 0.5979 0.0000
O 10 0.5979 1.0356 1.1959 0.0000
C 11 1.1993 1.7973 2.1589 1.0378 0.0000
N 12 0.7449 1.3143 1.5933 0.4399 0.5979 0.0000
ATOMIC CHARGES
C 1 0.0100363884
C 2 0.0006703083
C 3 -0.0002041490
C 4 -0.0011219311
C 5 0.0188161664
C 6 0.0668768071
C 7 0.1938242046
C 8 0.1466448211
N 9 -0.1282184667
O 10 -0.2166580387
C 11 0.1001735598
N 12 -0.1908396701
BOND ANGLES
7 5 6 C3 Car Car 120.004
5 6 1 Car Car Car 119.999
5 6 11 Car Car C1 120.039
11 6 1 C1 Car Car 119.963
6 1 2 Car Car Car 120.001
6 5 7 Car Car C3 120.004
5 7 8 Car C3 C3 120.013
5 7 10 Car C3 O3 119.996
10 7 8 O3 C3 C3 119.991
7 8 9 C3 C3 N3 120.013
8 7 10 C3 C3 O3 119.991
1 6 11 Car Car C1 119.963
6 11 12 Car C1 N1 89.962
TORSION ANGLES
2 3 4 5 0.026
3 4 5 6 0.026
3 4 5 7 179.974
4 5 6 1 0.026
4 5 6 11 179.974
7 5 6 1 179.974
7 5 6 11 0.026
5 6 1 2 0.026
11 6 1 2 179.974
4 5 7 8 0.026
4 5 7 10 179.974
6 5 7 8 179.974
6 5 7 10 0.026
5 7 8 9 179.974
10 7 8 9 0.026
5 6 11 12 0.026
1 6 11 12 179.974
6 1 2 3 0.026
1 2 3 4 0.026
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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