Mrv1572004221603562D          

 20 20  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   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
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
M  CHG  2  19  -1  20   1
M  END
> <DATABASE_ID>
CHEM017427

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].CCC1=C(C([O-])=O)C(=O)C=NN1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O3.K/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1

> <INCHI_KEY>
NUUZKOFSZIWYSC-UHFFFAOYSA-M

> <FORMULA>
C13H10ClKN2O3

> <MOLECULAR_WEIGHT>
316.78

> <EXACT_MASS>
316.0017014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32676695582819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.3377059259999995

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7517266536727103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6595644132152985

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
93.01750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Clofencet-potassium

> <CAS>
82697-71-0

> <SYNONYMS>
potassium 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate

$$$$