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4-Hydroxy-2-methoxy-benzoic acid
4-Hydroxy-2-methoxy-benzoic acid ID: API-9493
CAS:90111-34-5
Supplier:APIchem

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SMILES:c1(c(cc(cc1)O)OC)C(=O)O	ChemMol.com
FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    0.8305     1.4321     0.0000 
   C   4    0.8233     1.4280     1.4333     0.0000 
   C   5    1.4280     0.8233     2.1856     1.6500     0.0000 
   O   6    1.4333     1.6538     0.8233     2.1851     2.4771     0.0000 
   C   7    1.6502     1.4292     2.4807     1.4301     0.8269     2.9790 
   C   8    1.4292     1.6502     2.1892     0.8269     1.4301     2.8625 
   O   9    1.4321     2.1848     0.8250     1.6538     2.8601     1.4280 
   O  10    1.4280     0.8233     1.6500     2.1802     1.4250     1.4321 
   O  11    2.4756     2.1819     3.3061     2.1861     1.4292     3.7845 
   C  12    2.1821     1.4280     2.4750     2.8559     1.6466     2.1848 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   O   9    2.9793     2.4807     0.0000 
   O  10    2.1811     2.4735     2.4750     0.0000 
   O  11    0.8254     1.4316     3.7869     2.8542     0.0000 
   C  12    2.4735     2.9733     3.3000     0.8250     2.9699     0.0000 




ATOMIC CHARGES
   C   1    0.1138119745
   C   2    0.1482314585
   C   3    0.3906887965
   C   4    0.0129270901
   C   5    0.0790916713
   O   6   -0.2404392735
   C   7    0.1987763021
   C   8    0.0424469062
   O   9   -0.2404392735
   O  10   -0.4711054252
   O  11   -0.2864628718
   C  12    0.2524726447


BOND ANGLES
   2    1    3  Car  Car  Cac    119.782
   2    1    4  Car  Car  Car    120.069
   3    1    4  Cac  Car  Car    120.150
   1    2    5  Car  Car  Car    120.069
   1    2   10  Car  Car   O3    120.069
   5    2   10  Car  Car   O3    119.863
   1    3    6  Car  Cac O.co2    120.150
   1    3    9  Car  Cac O.co2    119.782
   6    3    9 O.co2  Cac O.co2    120.069
   1    4    8  Car  Car  Car    120.009
   2    5    7  Car  Car  Car    120.009
   8    7   11  Car  Car   O3    120.321
   5    7    8  Car  Car  Car    119.923
   5    7   11  Car  Car   O3    119.756
   4    8    7  Car  Car  Car    119.923
   2   10   12  Car   O3   C3    120.069


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
  10    2    1    3      0.026
  10    2    1    4    179.974
   6    3    1    2      0.026
   6    3    1    4    179.974
   9    3    1    2    179.974
   9    3    1    4      0.026
   8    4    1    2      0.026
   8    4    1    3    179.974
   7    5    2    1      0.026
   7    5    2   10    179.974
  11    7    8    4    179.974
   5    7    8    4      0.026
   7    8    4    1      0.026
  12   10    2    1    179.974
  12   10    2    5      0.026
   2    5    7    8      0.026
   2    5    7   11    179.974