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3,4-diethoxybenzoic acid
3,4-diethoxybenzoic acid
ID: BP-11789
CAS:5409-31-4
Supplier:BroadPharm

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SMILES:C(=O)(c1cc(c(cc1)OCC)OCC)O	
FORMULA: C11H14O4
MASS: 210.2265
EXACT MASS: 210.0892089
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5989     0.0000 
   C   3    1.0362     0.6000     0.0000 
   C   4    1.5831     1.0378     0.5975     0.0000 
   C   5    1.7974     1.1985     1.0375     0.6010     0.0000 
   O   6    0.6000     1.0362     1.5839     2.0740     2.1600     0.0000 
   C   7    1.0375     0.5975     1.0378     1.2000     1.0398     1.1964 
   C   8    1.5861     1.0375     1.1985     1.0398     0.6000     1.7974 
   O   9    0.5954     1.0375     1.1985     1.7960     2.1600     1.0341 
   O  10    2.0740     1.5865     1.0378     0.6000     1.0398     2.6108 
   O  11    2.3949     1.7960     1.5829     1.0375     0.5975     2.7442 
   C  12    2.1595     1.8000     1.2000     1.0378     1.5863     2.7456 
   C  13    2.7442     2.1600     1.7960     1.1985     1.0378     3.1695 
   C  14    2.6083     2.0740     1.5831     1.0362     1.1958     3.1101 
   C  15    1.7958     1.5865     1.0378     1.1950     1.7960     2.3958 

              C   7      C   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6010     0.0000 
   O   9    1.5829     2.0750     0.0000 
   O  10    1.8000     1.5878     2.1600     0.0000 
   O  11    1.5863     1.0378     2.7435     1.1985     0.0000 
   C  12    2.1626     2.0776     2.0776     0.5975     1.7960     0.0000 
   C  13    2.0776     1.5865     2.9945     1.0375     0.6000     1.5829 
   C  14    2.1595     1.7958     2.7442     0.5989     1.0341     1.0375 
   C  15    2.0756     2.1600     1.5878     1.0334     2.1561     0.5975 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.5954     0.0000 
   C  15    2.0709     1.5821     0.0000 



ATOMIC CHARGES
   C   1    0.3878548892
   C   2    0.0829860512
   C   3    0.0466177452
   C   4    0.1724084480
   C   5    0.1722037856
   O   6   -0.2405507322
   C   7    0.0098959033
   C   8    0.0402559212
   O   9   -0.2405507322
   O  10   -0.4724032682
   O  11   -0.4724060429
   C  12    0.2056772992
   C  13    0.2056772827
   C  14    0.0511667249
   C  15    0.0511667249


BOND ANGLES
   2    1    6  Car  Cac O.co2    119.595
   2    1    9  Car  Cac O.co2    120.614
   6    1    9 O.co2  Cac O.co2    119.790
   1    2    3  Cac  Car  Car    119.595
   1    2    7  Cac  Car  Car    120.265
   3    2    7  Car  Car  Car    120.140
   2    3    4  Car  Car  Car    120.140
   3    4    5  Car  Car  Car    119.917
   3    4   10  Car  Car   O3    120.140
   5    4   10  Car  Car   O3    119.944
   4    5   11  Car  Car   O3    119.917
   4    5    8  Car  Car  Car    119.944
   8    5   11  Car  Car   O3    120.140
   2    7    8  Car  Car  Car    119.917
   5    8    7  Car  Car  Car    119.944
   4   10   12  Car   O3   C3    120.140
   5   11   13  Car   O3   C3    120.140
  10   12   15   O3   C3   C3    119.720
  11   13   14   O3   C3   C3    119.790


TORSION ANGLES
   3    2    1    6    179.974
   3    2    1    9      0.026
   7    2    1    6      0.026
   7    2    1    9    179.974
   4    3    2    1    179.974
   4    3    2    7      0.026
   5    4    3    2      0.026
  10    4    3    2    179.974
  11    5    4    3    179.974
  11    5    4   10      0.026
   8    5    4    3      0.026
   8    5    4   10    179.974
   8    7    2    1    179.974
   8    7    2    3      0.026
   5    8    7    2      0.026
  12   10    4    3      0.026
  12   10    4    5    179.974
  13   11    5    4      0.026
  13   11    5    8    179.974
  15   12   10    4      0.026
  14   13   11    5      0.026
   7    8    5    4      0.026
   7    8    5   11    179.974