Mrv1652305271900322D
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>
FDB007506
> <DATABASE_NAME>
foodb
> <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>
LOIYMIARKYCTBW-OWOJBTEDSA-N
> <FORMULA>
C6H6N2O2
> <MOLECULAR_WEIGHT>
138.124
> <EXACT_MASS>
138.042927446
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
13.09524481706865
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <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_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.886392712824712
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8470756665411976
> <JCHEM_PKA_STRONGEST_BASIC>
6.13318975489442
> <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
> <FOODB_ID>
FDB007506
> <GENERIC_NAME>
Imidazoleacrylic acid
$$$$