Mrv1652306031606102D          

 20 22  0  0  0  0            999 V2000
    0.1521    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -1.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -0.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -2.3151    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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042764

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c1-11-7-9-13(10-8-11)16(12-5-3-2-4-6-12)14(19)17-15(20)18-16/h2-10H,1H3,(H2,17,18,19,20)

> <INCHI_KEY>
WPAPSGQWYNPWCZ-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.3

> <EXACT_MASS>
266.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.026534001080876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylphenyl)-4-phenyl-4H-imidazole-2,5-diol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.914746701333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.439185894976142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3991521481682168

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8651436241886107

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
76.2669

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-methylphenyl)-5-phenylimidazole-2,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-(p-methylphenyl)-5-phenylhydantoin

> <CAS>
51169-17-6

$$$$