Mrv0541 05041401472D          

  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  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004251

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2

> <INCHI_KEY>
SUNMBRGCANLOEG-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2O

> <MOLECULAR_WEIGHT>
126.969

> <EXACT_MASS>
125.963920164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.41940208223509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.1809674283333331

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.6246953046359

> <JCHEM_PKA_STRONGEST_BASIC>
-7.951583331756575

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.7012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloroacetone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Bis(chloromethyl) ketone

> <CAS>
534-07-6

> <SYNONYMS>
1,3-Dichloroketone; 1,3-dichloropropan-2-one; 1,3-Dichloropropanone; 2-Propanone, 1,3-dichloro-

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