Mrv1572004191603002D          

  6  5  0  0  0  0            999 V2000
    0.8250    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 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
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010521

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(=C)C(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H4Cl2/c1-3(5)4(2)6/h1-2H2

> <INCHI_KEY>
LIFLRQVHKGGNSG-UHFFFAOYSA-N

> <FORMULA>
C4H4Cl2

> <MOLECULAR_WEIGHT>
122.98

> <EXACT_MASS>
121.9690055

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
10.629470862693713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dichlorobuta-1,3-diene

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.107550788

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.7268

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichlorobuta-1,3-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-Dichlorobuta-1,3-diene

> <CAS>
1653-19-6

> <SYNONYMS>
1,3-Butadiene, 2,3-dichloro-

$$$$