Mrv0541 05031418382D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -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
    2.4750   -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  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004203

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2

> <INCHI_KEY>
YHRUOJUYPBUZOS-UHFFFAOYSA-N

> <FORMULA>
C3H6Cl2

> <MOLECULAR_WEIGHT>
112.986

> <EXACT_MASS>
111.984655606

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.50590480333436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloropropane

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.5604643703333332

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloropropane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Dichloropropane

> <CAS>
142-28-9

$$$$