Mrv1572004191601422D          

  7  6  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005703

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3

> <INCHI_KEY>
HKMLRUAPIDAGIE-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2O2

> <MOLECULAR_WEIGHT>
142.96

> <EXACT_MASS>
141.9588348

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
11.362766614269589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,2-dichloroacetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.2040766693333331

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.56238716677492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.433694405111545

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
27.3886

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl dichloroacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL SALICYLATE

> <CAS>
118-61-6

> <SYNONYMS>
Ethyl 2-hydroxybenzoate

$$$$