Mrv1572004251604552D          

  8  7  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  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
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008463

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8Cl2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3

> <INCHI_KEY>
NOSBOKVYSXXKFL-UHFFFAOYSA-N

> <FORMULA>
C5H8Cl2O

> <MOLECULAR_WEIGHT>
155.02

> <EXACT_MASS>
153.9952203

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.395015322293418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloropentan-2-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.580029489

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.903353082927946

> <JCHEM_PKA_STRONGEST_BASIC>
-7.649774848964787

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.902

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloropentan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Pentanone, 3,5-dichloro-

> <CAS>
P-06-0016

$$$$