Mrv1572004191601102D          

  5  4  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
    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 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  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004049

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3

> <INCHI_KEY>
WIHMGGWNMISDNJ-UHFFFAOYSA-N

> <FORMULA>
C3H6Cl2

> <MOLECULAR_WEIGHT>
112.98

> <EXACT_MASS>
111.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.324551033431677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloropropane

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.155343934

> <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>
25.749399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloropropane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,1-Dichloropropane

> <CAS>
78-99-9

> <SYNONYMS>
Dichloropropane

$$$$