Mrv1533004241514192D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015710

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1OC(=O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H2Cl2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H

> <INCHI_KEY>
ZAKLKBFCSHJIRI-UHFFFAOYSA-N

> <FORMULA>
C4H2Cl2O3

> <MOLECULAR_WEIGHT>
168.96

> <EXACT_MASS>
167.9380993

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
12.374098125990551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichloro-5-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.7981070626666666

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.987698012838486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.5612521196458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.692492904517686

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.784800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloro-5-hydroxy-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mucochloric acid

> <CAS>
87-56-9

> <SYNONYMS>
(2Z)-2,3-Dichloro-4-oxobut-2-enoic acid

$$$$