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4-hydroxy-3-isopropylbenzoic acid
4-hydroxy-3-isopropylbenzoic acid
ID: Cs00301
CAS:532966-48-0
Supplier:Clousem

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SMILES:c1cc(cc(c1O)C(C)C)C(=O)O	
FORMULA: C10H12O3
MASS: 180.2005
EXACT MASS: 180.0786442
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    2.6403     1.5271     0.0000 
   C   4    3.0461     2.6379     1.5188     0.0000 
   C   5    2.6355     3.0460     2.6379     1.5272     0.0000 
   C   6    1.5188     2.6355     3.0460     2.6403     1.5230     0.0000 
   O   7    2.6357     4.0260     4.5637     4.0229     2.6261     1.5178 
   C   8    4.0261     4.5637     4.0197     2.6309     1.5178     2.6406 
   C   9    5.2606     5.4737     4.5465     3.0276     2.6252     4.0212 
   C  10    4.5715     5.4911     5.2703     4.0245     2.6324     3.0527 
   C  11    4.0229     2.6309     1.5178     2.6357     4.0292     4.5637 
   O  12    4.5527     3.0297     2.6288     4.0205     5.2667     5.4755 
   O  13    5.2691     4.0205     2.6288     3.0464     4.5736     5.4894 

              O   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.0407     0.0000 
   C   9    4.5542     1.5135     0.0000 
   C  10    2.6406     1.5219     2.6288     0.0000 
   C  11    6.0814     5.2667     5.4729     6.6314     0.0000 
   O  12    6.9599     6.6218     6.9541     7.8990     1.5178     0.0000 
   O  13    6.9709     5.4879     5.2667     6.9760     1.5177     2.6288 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.0419058298
   C   2    0.0098369211
   C   3    0.0796614504
   C   4    0.0054561815
   C   5    0.0166222147
   C   6    0.1917059142
   O   7   -0.2869090680
   C   8    0.0254976909
   C   9    0.0047913609
   C  10    0.0047913609
   C  11    0.3877447933
   O  12   -0.2405523249
   O  13   -0.2405523249


BOND ANGLES
   2    1    6  Car  Car  Car    120.088
   1    2    3  Car  Car  Car    119.911
   2    3    4  Car  Car  Car    120.001
   2    3   11  Car  Car  Cac    119.547
   4    3   11  Car  Car  Cac    120.452
   3    4    5  Car  Car  Car    119.997
   4    5    6  Car  Car  Car    119.910
   4    5    8  Car  Car   C3    119.544
   6    5    8  Car  Car   C3    120.547
   1    6    5  Car  Car  Car    120.093
   5    6    7  Car  Car   O3    119.455
   1    6    7  Car  Car   O3    120.452
   5    8    9  Car   C3   C3    120.001
   5    8   10  Car   C3   C3    119.997
   9    8   10   C3   C3   C3    120.002
   3   11   12  Car  Cac O.co2    119.998
   3   11   13  Car  Cac O.co2    120.001
  12   11   13 O.co2  Cac O.co2    120.001


TORSION ANGLES
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3   11    179.974
   2    3    4    5      0.026
  11    3    4    5    179.974
   3    4    5    6      0.026
   3    4    5    8    179.974
   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      0.026
   4    5    8   10    179.974
   6    5    8    9    179.974
   6    5    8   10      0.026
   2    3   11   12      0.026
   2    3   11   13    179.974
   4    3   11   12    179.974
   4    3   11   13      0.026