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Products Information

4-CYANOBENZOIC ACID
4-CYANOBENZOIC ACID
ID: BP-11677
CAS:619-65-8
Supplier:BroadPharm

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SMILES:c1(ccc(C#N)cc1)C(=O)O	
FORMULA: C8H5NO2
MASS: 147.1308
EXACT MASS: 147.0320284
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4235     0.0000 
   C   3    2.4623     1.4138     0.0000 
   C   4    2.8552     2.4623     1.4235     0.0000 
   C   5    4.3069     3.7905     2.4953     1.4517     0.0000 
   N   6    5.7449     5.1720     3.8134     2.8897     1.4380     0.0000 
   C   7    2.4710     2.8482     2.4725     1.4385     2.5038     3.8190 
   C   8    1.4385     2.4725     2.8482     2.4710     3.7961     5.1761 
   C   9    1.4414     2.4863     3.7807     4.2966     5.7483     7.1863 
   O  10    2.4922     2.8896     4.3034     5.1719     6.5911     8.0084 
   O  11    2.5008     3.8030     4.9631     5.1760     6.5944     8.0111 

              C   7      C   8      C   9      O  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.4138     0.0000 
   C   9    3.7864     2.4949     0.0000 
   O  10    4.9631     3.8030     1.4270     0.0000 
   O  11    4.3034     2.8896     1.4419     2.4725     0.0000 



ATOMIC CHARGES
   C   1    0.0798125673
   C   2    0.0072648135
   C   3    0.0104869461
   C   4    0.0684530812
   C   5    0.1004132223
   N   6   -0.1908306591
   C   7    0.0104869461
   C   8    0.0072648135
   C   9    0.3877526550
   O  10   -0.2405521928
   O  11   -0.2405521928


BOND ANGLES
   2    1    8  Car  Car  Car    119.516
   2    1    9  Car  Car  Cac    120.416
   8    1    9  Car  Car  Cac    120.067
   1    2    3  Car  Car  Car    120.416
   2    3    4  Car  Car  Car    120.416
   3    4    5  Car  Car   C1    120.416
   3    4    7  Car  Car  Car    119.516
   5    4    7   C1  Car  Car    120.067
   4    5    6  Car   C1   N1    179.974
   4    7    8  Car  Car  Car    120.067
   1    8    7  Car  Car  Car    120.067
   1    9   10  Car  Cac O.co2    120.652
   1    9   11  Car  Cac O.co2    120.301
  10    9   11 O.co2  Cac O.co2    119.047


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