Mrv1572004221604302D          

 17 18  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
    2.1893   -2.7523    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
    3.4186   -0.5465    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
    2.7512   -0.0616    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
    0.5484   -2.5798    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
    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
   -1.0926   -2.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -1.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -2.4936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009503

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)

> <INCHI_KEY>
VEMGKBUHUTYHHA-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O4S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.036127984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15853363052534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.2972250930893077

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.444553139424308

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1075233864921987

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761447819116869

> <JCHEM_POLAR_SURFACE_AREA>
87.03999999999999

> <JCHEM_REFRACTIVITY>
60.115000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
119-17-5

> <SYNONYMS>
3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid; 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; m-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid

$$$$