Mrv1533005191512082D          

 11 11  0  0  0  0            999 V2000
   -0.4487    1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -1.9998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000976

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)\C=C1\OC(=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+

> <INCHI_KEY>
ADSGHWJRPOXXTD-NSCUHMNNSA-N

> <FORMULA>
C6H3ClO4

> <MOLECULAR_WEIGHT>
174.54

> <EXACT_MASS>
173.9719863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.132615147986186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-4-chloro-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.5719121033333332

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6842205271850617

> <JCHEM_PKA_STRONGEST_BASIC>
-7.334826519314273

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
38.117000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-2-chlorodienelactone

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20128

> <GENERIC_NAME>
Cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide

$$$$