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sodium 2-carboxy-5-chloro-benzoate
sodium 2-carboxy-5-chloro-benzoate ID: AN-25294
CAS:56047-23-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(c(cc1)C(=O)O)C(=O)[O-].[Na+]	2724244
FORMULA: C8H4ClNaO4
MASS: 222.5577
EXACT MASS: 221.9695806
INTERATOMIC DISTANCES

             Cl   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Na   2    4.5826     0.0000 
   O   3    3.6056     1.0000     0.0000 
   O   4    4.5826     4.5826     4.0000     0.0000 
   O   5    4.3589     2.0000     1.7320     2.6458     0.0000 
   O   6    4.5826     2.9999     2.6457     1.7321     1.0000     0.0000 
   C   7    2.6458     2.6457     1.7320     2.6458     1.7320     2.0000 
   C   8    3.0000     3.4641     2.6457     1.7321     2.0000     1.7320 
   C   9    1.7321     3.0000     2.0000     3.4641     2.6457     2.9999 
   C  10    2.6458     4.3589     3.4641     2.0000     3.0000     2.6457 
   C  11    1.0001     4.0000     3.0000     3.6055     3.4641     3.6055 
   C  12    1.7321     4.5826     3.6055     3.0000     3.6055     3.4641 
   C  13    3.4641     1.7320     1.0000     3.0000     1.0000     1.7320 
   C  14    4.0000     3.6055     2.9999     1.0001     1.7320     1.0000 
   H  15    1.8397     2.7431     1.7733     4.0131     2.8292     3.3533 
   H  16    3.1409     4.8708     4.0130     1.7732     3.3533     2.8292 
   H  17    1.8397     5.1927     4.2100     3.3533     4.2100     4.0130 
   H  18    5.1928     4.8212     4.3433     0.6200     2.8292     1.8397 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  13    1.0000     1.7320     1.7320     2.6457     2.6457     3.0000 
   C  14    1.7320     1.0000     2.6457     1.7320     2.9999     2.6457 
   H  15    1.4158     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  16    2.2901     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  17    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  18    3.1408     2.2901     4.0130     2.6200     4.2100     3.6200 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   H  15    1.8397     3.1408     0.0000 
   H  16    3.1408     1.8397     3.2401     0.0000 
   H  17    3.6200     3.1407     2.8059     1.6200     0.0000 
   H  18    3.3533     1.4158     4.5380     2.3715     3.9665     0.0000 




ATOMIC CHARGES
  Cl   1    0.0000000000
  Na   2    0.0000000000
   O   3   -0.5000000000
   O   4    0.0000000000
   O   5   -0.5000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000


BOND ANGLES
  14    4   18   C2   O3   HO    120.000
   8    7    9  Car  Car  Car    119.999
   8    7   13  Car  Car  Cac    120.001
   9    7   13  Car  Car  Cac    120.001
   7    8   10  Car  Car  Car    120.001
   7    8   14  Car  Car   C2    119.999
  10    8   14  Car  Car   C2    120.001
   7    9   11  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    120.002
  11    9   15  Car  Car   HC    119.997
   8   10   12  Car  Car  Car    120.001
   8   10   16  Car  Car   HC    119.997
  12   10   16  Car  Car   HC    120.002
   1   11    9   Cl  Car  Car    119.998
   1   11   12   Cl  Car  Car    120.001
   9   11   12  Car  Car  Car    120.001
  10   12   11  Car  Car  Car    119.999
  10   12   17  Car  Car   HC    120.001
  11   12   17  Car  Car   HC    120.001
   3   13    5 O.co2  Cac O.co2    119.999
   3   13    7 O.co2  Cac  Car    120.001
   5   13    7 O.co2  Cac  Car    120.001
   4   14    6   O3   C2   O2    119.998
   4   14    8   O3   C2  Car    120.001
   6   14    8   O2   C2  Car    120.001


TORSION ANGLES
  18    4   14    6      0.026
  18    4   14    8    179.974
   9    7    8   10      0.026
   9    7    8   14    179.974
  13    7    8   10    179.974
  13    7    8   14      0.026
   8    7    9   11      0.026
   8    7    9   15    179.974
  13    7    9   11    179.974
  13    7    9   15      0.026
   8    7   13    3    179.974
   8    7   13    5      0.026
   9    7   13    3      0.026
   9    7   13    5    179.974
   7    8   10   12      0.026
   7    8   10   16    179.974
  14    8   10   12    179.974
  14    8   10   16      0.026
   7    8   14    4    179.974
   7    8   14    6      0.026
  10    8   14    4      0.026
  10    8   14    6    179.974
   7    9   11    1    179.974
   7    9   11   12      0.026
  15    9   11    1      0.026
  15    9   11   12    179.974
   8   10   12   11      0.026
   8   10   12   17    179.974
  16   10   12   11    179.974
  16   10   12   17      0.026
   1   11   12   10    179.974
   1   11   12   17      0.026
   9   11   12   10      0.026
   9   11   12   17    179.974