Mrv1572004251604372D          

 15 16  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
    2.6378    2.3479    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
    1.9233    1.9354    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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008171

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=NC2=CC(Cl)=CC(Cl)=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H3Cl2F3N2/c9-3-1-4(10)6-5(2-3)14-7(15-6)8(11,12)13/h1-2H,(H,14,15)

> <INCHI_KEY>
CAFBQHRMRGNHME-UHFFFAOYSA-N

> <FORMULA>
C8H3Cl2F3N2

> <MOLECULAR_WEIGHT>
255.02

> <EXACT_MASS>
253.962538

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.407366032508165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.722986720666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817912039677717

> <JCHEM_PKA_STRONGEST_BASIC>
2.6215233224488617

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
50.028999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dichloro-2-(trifluoromethyl)-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Fenazaflor metabolite

> <CAS>
4228-88-0

$$$$