Mrv1572004191603282D          

  6  4  0  0  0  0            999 V2000
    0.4125    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
CHEM012201

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1

> <INCHI_KEY>
FDRCDNZGSXJAFP-UHFFFAOYSA-N

> <FORMULA>
C2H3ClNaO2

> <MOLECULAR_WEIGHT>
117.48

> <EXACT_MASS>
116.9713777

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.327140146836344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-chloroacetic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.3139980956666667

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05571004281989

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.3969

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium chloroacetic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Acetic acid, chloro-, sodium salt

> <CAS>
3926-62-3

> <SYNONYMS>
Sodium chloroacetate

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