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2-hydroxypropanenitrile
2-hydroxypropanenitrile ID: AN-42133
CAS:78-97-7
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(C)C#N	6572
FORMULA: C3H5NO
MASS: 71.0779
EXACT MASS: 71.0371138
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6458     0.0000 
   C   3    1.0001     2.0000     0.0000 
   C   4    1.7321     2.6457     1.0000     0.0000 
   C   5    1.7321     1.0000     1.0000     1.7320     0.0000 
   H   6    0.9341     1.7385     0.8500     1.8500     0.9341     0.0000 
   H   7    2.1115     2.2883     1.1766     0.6200     1.5200     1.9511 
   H   8    2.2901     3.1407     1.6200     0.6200     2.2901     2.4700 
   H   9    1.5201     3.0874     1.1766     0.6200     2.1114     1.9511 
   H  10    0.6200     3.2380     1.4158     1.8397     2.2901     1.5505 

              H   7      H   8      H   9      H  10
              --------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2400     0.8768     0.0000 
   H  10    2.3470     2.2901     1.4245     0.0000 



ATOMIC CHARGES
   O   1   -0.3774714016
   N   2   -0.1938609710
   C   3    0.1379561694
   C   4   -0.0256317938
   C   5    0.0935578804
   H   6    0.0749050351
   H   7    0.0264625304
   H   8    0.0264625304
   H   9    0.0264625304
   H  10    0.2111574902


BOND ANGLES
   3    1   10   C3   O3   HO    120.000
   1    3    4   O3   C3   C3    119.998
   1    3    5   O3   C3   C1    120.001
   1    3    6   O3   C3   HC     60.002
   4    3    5   C3   C3   C1    120.001
   4    3    6   C3   C3   HC    179.974
   5    3    6   C1   C3   HC     59.999
   3    4    7   C3   C3   HC     90.000
   3    4    8   C3   C3   HC    179.974
   3    4    9   C3   C3   HC     90.000
   7    4    8   HC   C3   HC     90.000
   7    4    9   HC   C3   HC    179.974
   8    4    9   HC   C3   HC     90.000
   2    5    3   N1   C1   C3    179.974


TORSION ANGLES
  10    1    3    4      0.026
  10    1    3    5    179.974
  10    1    3    6    179.974
   1    3    4    7    179.974
   1    3    4    8    180.000
   1    3    4    9      0.026
   5    3    4    7      0.026
   5    3    4    8    180.000
   5    3    4    9    179.974
   6    3    4    7    180.000
   6    3    4    8    180.000
   6    3    4    9    180.000
   1    3    5    2    180.000
   4    3    5    2    180.000
   6    3    5    2    180.000


CHIRAL ATOMS
   6    3    5    2    180.000