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3-hydroxyquinuclidine-3-carbonitrile

3-hydroxyquinuclidine-3-carbonitrile ID: BBC/343
CAS:6238-30-8
Supplier:Aronis

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SMILES:C1(C#N)(CN2CCC1CC2)O	
FORMULA: C8H12N2O
MASS: 152.1937
EXACT MASS: 152.0949630
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8792     0.0000 
   N   3    2.0531     2.7681     0.0000 
   N   4    1.7542     0.8750     3.5536     0.0000 
   C   5    0.8814     1.7449     1.7465     2.6146     0.0000 
   C   6    1.7388     2.2307     0.8793     2.9076     1.8462     0.0000 
   C   7    3.3443     3.9911     1.3140     4.7101     3.0452     1.8067 
   C   8    3.1322     3.1953     2.4601     3.4846     3.5224     1.7587 
   O   9    0.8791     0.8812     2.9020     1.5215     1.3920     2.6133 
   C  10    3.6082     3.8408     2.3949     4.2440     3.8122     1.9665 
   C  11    3.1929     3.9642     1.2232     4.7691     2.6789     2.0317 

              C   7      C   8      O   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.5570     0.0000 
   O   9    4.2066     3.8940     0.0000 
   C  10    2.0354     0.8776     4.4395     0.0000 
   C  11    0.8812     3.2406     3.9911     2.8477     0.0000 



ATOMIC CHARGES
   C   1    0.2183861406
   C   2    0.1035373480
   N   3   -0.2697405176
   N   4   -0.1933412770
   C   5    0.1176427983
   C   6    0.0458449345
   C   7    0.0209294413
   C   8    0.0209294413
   O   9   -0.2088139014
   C  10    0.0723127960
   C  11    0.0723127960


BOND ANGLES
   2    1    5   C1   C3   C3    164.652
   2    1    6   C1   C3   C3    112.692
   2    1    9   C1   C3   O3     60.154
   5    1    6   C3   C3   C3     82.656
   5    1    9   C3   C3   O3    104.498
   6    1    9   C3   C3   O3    172.846
   1    2    4   C3   C1   N1    179.974
   5    3   10   C3   N3   C3    133.389
   5    3   11   C3   N3   C3    127.996
  10    3   11   C3   N3   C3     98.614
   1    5    3   C3   C3   N3     97.239
   1    6    7   C3   C3   C3    141.208
   1    6    8   C3   C3   C3    127.159
   7    6    8   C3   C3   C3     91.633
   6    7   11   C3   C3   C3     91.567
   6    8   10   C3   C3   C3     90.072
   3   10    8   N3   C3   C3     83.803
   3   11    7   N3   C3   C3     75.326


TORSION ANGLES
   4    2    1    5    180.000
   4    2    1    6    180.000
   4    2    1    9    180.000
  10    3    5    1      0.026
  11    3    5    1    179.974
   3    5    1    2    179.974
   3    5    1    6      0.026
   3    5    1    9    179.974
   7    6    1    2    179.974
   7    6    1    5      0.026
   7    6    1    9    179.974
   8    6    1    2      0.026
   8    6    1    5    179.974
   8    6    1    9      0.026
  11    7    6    1      0.026
  11    7    6    8    179.974
  10    8    6    1    179.974
  10    8    6    7      0.026
   3   10    8    6      0.026
   3   11    7    6      0.026
   5    3   10    8      0.026
  11    3   10    8    179.974
   5    3   11    7    179.974
  10    3   11    7      0.026


CHIRAL ATOMS
  10    3   11    7      0.026
  10    3   11    7      0.026
  10    3   11    7      0.026