Mrv1652306031607432D          

 10  9  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
    1.9520    0.3020    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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010242

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9Cl3O/c1-4(8)5(10)6(2,9)3-7/h4H,3H2,1-2H3

> <INCHI_KEY>
KAUWEMQJFDRELR-UHFFFAOYSA-N

> <FORMULA>
C6H9Cl3O

> <MOLECULAR_WEIGHT>
203.49

> <EXACT_MASS>
201.971898

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.924121463608902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-2-methylpentan-3-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.058943688333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.892627816994455

> <JCHEM_PKA_STRONGEST_BASIC>
-8.159956153806814

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-2-methylpentan-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Pentanone, 1,2,4-trichloro-2-methyl-

> <CAS>
145556-04-3

$$$$