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2-(2-Amino-1-hydroxy-ethyl)-benzonitrile 1HCl salt
2-(2-Amino-1-hydroxy-ethyl)-benzonitrile 1HCl salt ID: B204068
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C3    119.996
   6    5    7  Car  Car   C3    120.004
   1    6    5  Car  Car  Car    119.999
   5    6   11  Car  Car   C1    120.039
   1    6   11  Car  Car   C1    119.963
   5    7    8  Car   C3   C3    120.013
   5    7   10  Car   C3   O3    119.996
   8    7   10   C3   C3   O3    119.991
   7    8    9   C3   C3   N3    120.013
   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
   1    2    3    4      0.026