Mrv1652306031608392D          

 17 18  0  0  0  0            999 V2000
    3.3032    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    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
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -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
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -4.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  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  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044882

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CN(N=C1O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-12(2)7-14(13-11(12)17)9-5-3-8(4-6-9)10(15)16/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)

> <INCHI_KEY>
RZSMYBKVQYILRO-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.255

> <EXACT_MASS>
234.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.46296099972674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
2.6333602813333337

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.273145142075047

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.356212675982331

> <JCHEM_PKA_STRONGEST_BASIC>
2.4344274637613807

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
72.94550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxy-4,4-dimethyl-5H-pyrazol-1-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4,4-dimethyl-3-oxo-pyrazolidin-1-yl)-benzoic acid

> <CAS>
107144-30-9

$$$$