Mrv0541 07041311582D          

  7  7  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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 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
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022619

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c7-3-4-1-5-6-2-4/h1-2,7H,3H2,(H,5,6)

> <INCHI_KEY>
JRMKJOOJKCAEJK-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.1032

> <EXACT_MASS>
98.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.479567823410207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazol-4-ylmethanol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.4899199593333333

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20578507120561

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97816994789165

> <JCHEM_PKA_STRONGEST_BASIC>
1.8247172065059214

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
26.5613

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazol-4-ylmethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxymethylpyrazole

> <CAS>
25222-43-9

$$$$