Mrv1652305271900162D          

  9  9  0  0  0  0            999 V2000
   19.3428   -4.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3866   -3.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930   -4.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0805   -3.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1604   -4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451   -4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9055   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   -4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5581   -3.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012464

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
PRJKNHOMHKJCEJ-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.1133

> <EXACT_MASS>
126.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.472699109880597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)acetic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.3990613301983859

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.995890284546483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6538030747064596

> <JCHEM_PKA_STRONGEST_BASIC>
6.776708441179222

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
30.197899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
IMAC

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012464

> <GENERIC_NAME>
1H-Imidazole-4(5)-acetic acid

$$$$