Mrv1652306031608242D          

 18 18  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044595

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC(=O)C1=CC(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3

> <INCHI_KEY>
KWDVJYLIAJHEOW-UHFFFAOYSA-N

> <FORMULA>
C11H8F4O3

> <MOLECULAR_WEIGHT>
264.176

> <EXACT_MASS>
264.04095677

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.04588680918929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.496631536666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.952263079348215

> <JCHEM_PKA_STRONGEST_BASIC>
-7.051712529338467

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
53.188200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate

> <CAS>
94695-50-8

$$$$