Mrv1572004221604222D          

 13 14  0  0  0  0            999 V2000
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  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
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017938

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CN(N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)

> <INCHI_KEY>
ZZEYCGJAYIHIAZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.219

> <EXACT_MASS>
176.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.244642138983416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.419763071333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.494590188676223

> <JCHEM_PKA_STRONGEST_BASIC>
3.1824219271389746

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
61.188300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-phenyl-4,5-dihydropyrazol-3-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methyl-1-phenylpyrazolidin-3-one

> <CAS>
2654-57-1

$$$$