Mrv0541 09261217472D          
 
 11 11  0  0  0  0            999 V2000
    6.8475   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8475   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -9.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -8.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -8.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -8.0437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -8.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -8.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0018   -7.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -9.7002    0.0000 Cl  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4488

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

> <INCHI_KEY>
HUBANNPOLNYSAD-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl2NO2

> <MOLECULAR_WEIGHT>
192.0

> <EXACT_MASS>
190.954083759

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.760290841132559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.227273152333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20265846687412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826019997533357

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
41.4562

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopyralid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4488

> <NAME>
Clopyralid

> <CAS>
1702-17-6

> <SYNONYMS>
3,6-Dichloro-2-pyridinecarboxylic acid, 3,6-Dichloropicolinic acid; 3,6-Dichloro-2-Pyridinecarboxylicacid; 3,6-Dichloropyridine-2-carboxylic acid; Acide 3,6-dichloropicolinique; Acide dichloro-3,6 picolinique

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

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