Mrv1652306031606072D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042710

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C2OC(F)(F)OC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)

> <INCHI_KEY>
ZGAQVJDFFVTWJK-UHFFFAOYSA-N

> <FORMULA>
C8H4F2O4

> <MOLECULAR_WEIGHT>
202.113

> <EXACT_MASS>
202.007764935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411907635970673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-difluoro-2H-1,3-benzodioxole-4-carboxylic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.6468066016666665

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2733759122582384

> <JCHEM_PKA_STRONGEST_BASIC>
-5.067444908506536

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.151

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-difluoro-1,3-benzodioxole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fludioxonil CGA 192155

> <CAS>
126120-85-2

$$$$