Mrv1652306031607072D          

 11 10  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
    1.6500    1.4289    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
    1.2375   -0.7145    0.0000 Cl  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
   -0.4125    0.7145    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
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043643

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4HCl5O2/c5-1(2(6)7)4(8,9)3(10)11/h(H,10,11)

> <INCHI_KEY>
CKGWGTNKIWPBKE-UHFFFAOYSA-N

> <FORMULA>
C4HCl5O2

> <MOLECULAR_WEIGHT>
258.3

> <EXACT_MASS>
255.8419178

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.310867177553234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentachlorobut-3-enoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.2437250726666664

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.949019445434221

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
56.9873

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachlorobut-3-enoic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2,3,4,4-Pentachloro-3-butenoic acid

> <CAS>
85743-61-9

$$$$