Mrv0541 05041208332D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  2  0  0  0  0
  3  9  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01971

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

> <INCHI_KEY>
InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.095244817068643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.0052561452921183

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
138.124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.886392712824712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8470756665411963

> <JCHEM_PKA_STRONGEST_BASIC>
6.133189754894421

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
35.5676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-urocanic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-urocanic acid

> <SYNONYMS>
(E)-3-(1H-imidazol-4-yl)-2-propenoic acid

$$$$