Mrv1572004191603342D          

  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
    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
    2.0625    0.7145    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
  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
  6  2  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012558

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3

> <INCHI_KEY>
CSVFWMMPUJDVKH-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2O

> <MOLECULAR_WEIGHT>
126.96

> <EXACT_MASS>
125.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
10.424264531157236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloropropan-2-one

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.3878081359999999

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028407503208651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9593712735330975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.170600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloropropanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,1-Dichloropropanone

> <CAS>
513-88-2

$$$$