Mrv1533004241521192D          

  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
    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 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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009774

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3

> <INCHI_KEY>
YYTSGNJTASLUOY-UHFFFAOYSA-N

> <FORMULA>
C3H7ClO

> <MOLECULAR_WEIGHT>
94.54

> <EXACT_MASS>
94.0185425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.142606300861157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloropropan-2-ol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5624878

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.70287867777611

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9287608663407285

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-2-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propanol, 1-chloro-

> <CAS>
127-00-4

> <SYNONYMS>
2-propanol, 1-chloro-, 3-(C12-15-alkyloxy) derivs.

$$$$