Mrv1652307201900022D
12 12 0 0 0 0 999 V2000
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 3.1768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
5 1 1 0 0 0 0
5 3 2 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
11 1 1 0 0 0 0
12 2 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000921
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(=C(/[H])C1=CN=CN1)C(O)=O
> <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-UPHRSURJSA-N
> <FORMULA>
C6H6N2O2
> <MOLECULAR_WEIGHT>
138.124
> <EXACT_MASS>
138.042927446
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
12.748103416808775
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-3-(1H-imidazol-5-yl)prop-2-enoic acid
> <ALOGPS_LOGP>
0.00
> <JCHEM_LOGP>
-0.8828181046975262
> <ALOGPS_LOGS>
-0.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.614937423045216
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.214868210898282
> <JCHEM_PKA_STRONGEST_BASIC>
6.824937912367848
> <JCHEM_POLAR_SURFACE_AREA>
65.98
> <JCHEM_REFRACTIVITY>
35.892199999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.10e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3H-imidazol-4-yl)prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000921
> <GENERIC_NAME>
Urocanic acid
$$$$