Mrv0541 09271209342D          
 
 15 16  0  0  0  0            999 V2000
    7.5900   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044   -9.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334   -9.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -9.1575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3044   -8.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801   -7.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0090   -7.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1536  -10.8025    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3918

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C2N=CC(Cl)=CC2=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

> <INCHI_KEY>
FFSSWMQPCJRCRV-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl2NO2

> <MOLECULAR_WEIGHT>
242.058

> <EXACT_MASS>
240.969733823

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.661009486189187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dichloroquinoline-8-carboxylic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.5552977686943343

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24713382784602178

> <JCHEM_PKA_STRONGEST_BASIC>
2.3552627652674634

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
56.8451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinclorac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3918

> <NAME>
Quinclorac

> <CAS>
84087-01-4

> <SYNONYMS>
3,7-Dichloro-8-quinolinecarboxylic acid; Drive; Facet

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

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