Mrv1572004191601192D          

 14 13  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
M  CHG  2  12  -1  14   1
M  END
> <DATABASE_ID>
CHEM004366

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC1=C(Cl)C=CC(Cl)=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3.Na/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;/h2-3H,1H3,(H,11,12);/q;+1/p-1

> <INCHI_KEY>
HLZCHRAMVPCKDU-UHFFFAOYSA-M

> <FORMULA>
C8H5Cl2NaO3

> <MOLECULAR_WEIGHT>
243.01

> <EXACT_MASS>
241.9513437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.63051772183651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3,6-dichloro-2-methoxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6812468110000003

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542420597450474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952773309204579

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
60.2241

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3,6-dichloro-2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,6-Dichloro-2-methoxybenzoic acid, sodium salt

> <CAS>
1982-69-0

> <SYNONYMS>
Benzoic acid, 3,6-dichloro-2-methoxy-, sodium salt; Sodium dicamba

$$$$