Mrv1572004191601202D          

 15 16  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   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
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  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  4  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>
CHEM004409

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Cl)C=C2

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

> <INCHI_KEY>
KSROTSBULDYPKA-UHFFFAOYSA-N

> <FORMULA>
C8H3Cl2F3N2

> <MOLECULAR_WEIGHT>
255.02

> <EXACT_MASS>
253.962538

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.247992202884987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.722986720666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697796443176344

> <JCHEM_PKA_STRONGEST_BASIC>
2.9002739710902823

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
50.028999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-2-(trifluoromethyl)-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-

> <CAS>
3615-21-2

$$$$