Mrv1572004221604352D          

 16 17  0  0  0  0            999 V2000
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018094

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN(C(=O)C1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)

> <INCHI_KEY>
CUGBBQWDGCXWNB-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O3

> <MOLECULAR_WEIGHT>
218.212

> <EXACT_MASS>
218.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.980681399843924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.1842835356666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.447437532058888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.99411950348708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1399007108611654

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
56.748700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

> <CAS>
60875-16-3

$$$$