Mrv1572004221603422D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -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
    1.2375    0.7145    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
    0.8250    1.4289    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
  2  3  1  4  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015526

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(Cl)=CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3

> <INCHI_KEY>
WLIADPFXSACYLS-UHFFFAOYSA-N

> <FORMULA>
C4H6Cl2

> <MOLECULAR_WEIGHT>
124.99

> <EXACT_MASS>
123.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.64874752608752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichlorobut-2-ene

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.9568015143333328

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.0957

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-2-butene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Dichloro-2-Butene

> <CAS>
926-57-8

> <SYNONYMS>
1,3-dichlorobut-2-ene; 2-Butene, 1,3-dichloro-

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