Mrv1652306031607412D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  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  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010699

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=NC(=C(Cl)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl5N/c7-3-1-2-4(8)12-5(3)6(9,10)11/h1-2H

> <INCHI_KEY>
MWFCRQNUHFSUNY-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl5N

> <MOLECULAR_WEIGHT>
265.34

> <EXACT_MASS>
262.8629876

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
20.81966717364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloro-2-(trichloromethyl)pyridine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.067598513

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.828925356184092

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
54.6781

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dichloro-2-(trichloromethyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pyridine, 3,6-dichloro-2-(trichloromethyl)-

> <CAS>
1817-13-6

> <SYNONYMS>
3,6-DICHLORO-2-(TRICHLOROMETHYL)PYRIDINE

$$$$