Mrv0541 08291403442D          

 13 13  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
    0.0000    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
    1.4289   -0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4523

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C(=NC(Cl)=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

> <INCHI_KEY>
NQQVFXUMIDALNH-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3N2O2

> <MOLECULAR_WEIGHT>
241.459

> <EXACT_MASS>
239.926010471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.22767763957906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3,5,6-trichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0023918746666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.982600047508722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20864866445498642

> <JCHEM_POLAR_SURFACE_AREA>
76.21000000000001

> <JCHEM_REFRACTIVITY>
50.961400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picloram

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4523

> <NAME>
Picloram

> <CAS>
1918-02-1

> <SYNONYMS>
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid, 4-amino-3,5,6-trichloro-2-pyridinecarboxylic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ester; Herbicide; Synthetic Compound

$$$$