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2-ethyl-6-hydroxybenzonitrile
2-ethyl-6-hydroxybenzonitrile
ID: Cs00261
CAS:1243377-83-4
Supplier:Clousem

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SMILES:c1ccc(c(c1O)C#N)CC	
FORMULA: C9H9NO
MASS: 147.1739
EXACT MASS: 147.0684139
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   O   7    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 
   C   8    4.0295     4.5690     4.0295     2.6379     1.5230     2.6380 
   N   9    5.4912     6.0920     5.4913     4.0295     3.0460     4.0295 
   C  10    4.5690     4.0295     2.6380     1.5230     2.6379     4.0295 
   C  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 

              O   7      C   8      N   9      C  10      C  11
              -------------------------------------------------------
   O   7    0.0000 
   C   8    3.0461     0.0000 
   N   9    4.0295     1.5230     0.0000 
   C  10    5.2760     3.0460     4.0295     0.0000 
   C  11    5.4913     2.6379     3.0460     1.5230     0.0000 



ATOMIC CHARGES
   C   1    0.0427153411
   C   2    0.0030002405
   C   3   -0.0033981996
   C   4   -0.0094278898
   C   5    0.1032795714
   C   6    0.2049069289
   O   7   -0.2858612646
   C   8    0.1033278710
   N   9   -0.1907381079
   C  10    0.0271511898
   C  11    0.0050443192


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    119.999
   3    4   10  Car  Car   C3    120.002
   5    4   10  Car  Car   C3    119.999
   4    5    6  Car  Car  Car    119.999
   4    5    8  Car  Car   C1    119.999
   6    5    8  Car  Car   C1    120.002
   1    6    5  Car  Car  Car    120.000
   5    6    7  Car  Car   O3    119.999
   1    6    7  Car  Car   O3    120.001
   5    8    9  Car   C1   N1    179.974
   4   10   11  Car   C3   C3    120.000


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