Mrv0541 08131209242D          

 14 13  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   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   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000909

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(=C(/Cl)C(O)=O)C(=O)C(Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+

> <INCHI_KEY>
PLPVRWUZGSFJJB-OWOJBTEDSA-N

> <FORMULA>
C6H4Cl2O5

> <MOLECULAR_WEIGHT>
226.999

> <EXACT_MASS>
225.943578652

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.375240023920966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2,5-dichloro-4-oxohex-2-enedioic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2093253493333334

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.134683176610058

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.90882156309056

> <JCHEM_PKA_STRONGEST_BASIC>
-8.436018644382504

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
43.682700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C6H4cl2O5

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20060

> <GENERIC_NAME>
2,5-Dichloro-4-oxohex-2-enedioate

$$$$