Mrv1572004221603582D          

  8  6  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    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  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  CHG  2   7  -1   8   1
M  END
> <DATABASE_ID>
CHEM017447

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1

> <INCHI_KEY>
SAQSTQBVENFSKT-UHFFFAOYSA-M

> <FORMULA>
C2Cl3NaO2

> <MOLECULAR_WEIGHT>
185.36

> <EXACT_MASS>
183.8861566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.9030310198453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium trichloroacetate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5290427110000002

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.715602762278631

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
38.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium trichloroacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium trichloroacetate

> <CAS>
650-51-1

$$$$