Mrv1652303102016522D          

  5  4  0  0  0  0            999 V2000
    5.7113  -10.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403  -10.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692  -10.3366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004258

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

> <INCHI_KEY>
UOORRWUZONOOLO-OWOJBTEDSA-N

> <FORMULA>
C3H4Cl2

> <MOLECULAR_WEIGHT>
110.97

> <EXACT_MASS>
109.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.756149571347887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8844621376666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.276600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-1,3-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Dichloropropene

> <CAS>
542-75-6

> <SYNONYMS>
1,3-Dichloropropene (technical-grade); 1,3-Dichloropropene, mixed isomer; 1,3-Dichloropropylene

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