Mrv1572004191603092D          

  7  6  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
    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  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011122

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5Cl3/c1-3(6)4(7)2-5/h4H,1-2H2

> <INCHI_KEY>
WZUZDBPJFHQVJC-UHFFFAOYSA-N

> <FORMULA>
C4H5Cl3

> <MOLECULAR_WEIGHT>
159.43

> <EXACT_MASS>
157.9456833

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.420120609698944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trichlorobut-1-ene

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5282846236666665

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.2047

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trichloro-1-butene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Butene, 2,3,4-trichloro-

> <CAS>
2431-50-7

> <SYNONYMS>
2,3,4-trichlorobut-1-ene

$$$$