Mrv1652306031607062D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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    0.8250    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 C   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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043630

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=NC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(6(11)12)4(9)3(2)8/h1H,(H,11,12)

> <INCHI_KEY>
SKURPVMALGSJSE-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl3NO2

> <MOLECULAR_WEIGHT>
226.44

> <EXACT_MASS>
224.9151114

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
17.756660949845134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.6111406516666666

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2143488165380747

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3102231811591748

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
45.1997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trichloropyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,4,5-Trichloro-2-pyridinecarboxylic acid

> <CAS>
5439-04-3

$$$$