Mrv0541 05061311262D          

 10 10  0  0  0  0            999 V2000
   -2.3634    1.6913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345   -0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923    0.8663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.6087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019509

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=NC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)

> <INCHI_KEY>
WCYYAQFQZQEUEN-UHFFFAOYSA-N

> <FORMULA>
C5H2Cl3NO

> <MOLECULAR_WEIGHT>
198.434

> <EXACT_MASS>
196.920196812

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.739227879075353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6-trichloropyridin-2-ol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0787768033333327

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916579565456614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8909297994083385

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
41.6712

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trichloro-2-pyridinol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019509

> <GENERIC_NAME>
3,5,6-Trichloro-2-pyridinol

$$$$