Mrv1652306031608542D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045180

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
NHLAPJMCARJFOG-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.105

> <EXACT_MASS>
98.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.618005452235831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-4H-pyrazol-3-ol

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.06727024033333309

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.348923470989813

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.464215701974942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.099559328129597

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
25.3399

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-4H-pyrazol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-dihydro-5-methyl-3H-pyrazol-3-one

> <CAS>
108-26-9

$$$$