Mrv1652302042018012D          

 14 14  0  0  0  0            999 V2000
    0.4019    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    1.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    3.3464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.8714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  8  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 14  3  0  0  0  0
  8 13  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042589

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C#N)C(Cl)=C(C#N)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H

> <INCHI_KEY>
MDQKYGOECVSPIW-UHFFFAOYSA-N

> <FORMULA>
C8HCl3N2O

> <MOLECULAR_WEIGHT>
247.46

> <EXACT_MASS>
245.9154458

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
20.073787417986253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1940068999999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.015305442326652

> <JCHEM_PKA_STRONGEST_BASIC>
-8.86967416187641

> <JCHEM_POLAR_SURFACE_AREA>
67.81

> <JCHEM_REFRACTIVITY>
53.89650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
chlorthalonil-4-hydroxy

> <CAS>
28343-61-5

$$$$