Mrv1572004191601092D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    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  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004028

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

> <INCHI_KEY>
NDUPDOJHUQKPAG-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2O2

> <MOLECULAR_WEIGHT>
142.96

> <EXACT_MASS>
141.9588348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
11.182749572270339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloropropanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5351395196666666

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6257282746613226

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.623

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dalapon

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2-Dichloropropionic acid

> <CAS>
75-99-0

> <SYNONYMS>
2,2-dichloropropanoic acid; Dalapon; N-[3-(Dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonamide; Propanoic acid, 2,2-dichloro-

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