Mrv1909 02232022572D          

 14 15  0  0  0  0            999 V2000
   -0.9362   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07803

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CNC(=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

> <INCHI_KEY>
XCAXKZJNJCKTQH-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2

> <MOLECULAR_WEIGHT>
188.1827

> <EXACT_MASS>
188.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9713939805437853

> <JCHEM_AVERAGE_POLARIZABILITY>
19.045844309502275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.26943885109092763

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.715065513516118

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.268444703718017

> <JCHEM_PKA_STRONGEST_BASIC>
5.471208839583331

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
60.998599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-phenyl-1H-imidazole-4-carboxylic acid

$$$$