Mrv1572004191604162D          

  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
    0.8250    1.4289    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
  2  1  2  0  0  0  0
  4  2  1  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>
CHEM014958

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2

> <INCHI_KEY>
XVEASTGLHPVZNA-UHFFFAOYSA-N

> <FORMULA>
C4H6Cl2

> <MOLECULAR_WEIGHT>
124.99

> <EXACT_MASS>
123.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.502106739135685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichlorobut-1-ene

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.291521524666666

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.488500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloro-1-butene

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,4-Dichloro-1-butene

> <CAS>
760-23-6

> <SYNONYMS>
1-Butene, 3,4-dichloro-; 3,4-dichlorobut-1-ene

> <TYPES>
PMT

$$$$