Mrv1572004191604322D          

  6  5  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
    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
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015625

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CCl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <INCHI_KEY>
DEWLEGDTCGBNGU-UHFFFAOYSA-N

> <FORMULA>
C3H6Cl2O

> <MOLECULAR_WEIGHT>
128.98

> <EXACT_MASS>
127.9795702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.172415849539405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloropropan-2-ol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.8701696893333333

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584862643157141

> <JCHEM_PKA_STRONGEST_BASIC>
-3.417781079883066

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.6181

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-2-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,3-Dichloro-2-propanol

> <CAS>
96-23-1

> <SYNONYMS>
1,3-dichloropropan-2-ol

$$$$