Mrv1652305271900212D          

 10 10  0  0  0  0            999 V2000
   28.6185  -15.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3130  -16.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5716  -18.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1591  -17.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4691  -17.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5716  -19.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1335  -16.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9841  -17.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9042  -18.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2391  -18.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023069

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=NC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <INCHI_KEY>
ZHCKPJGJQOPTLB-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.1399

> <EXACT_MASS>
140.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.685673940215624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methyl-1H-imidazol-4-yl)acetic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.1630740442859269

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6846478765551316

> <JCHEM_PKA_STRONGEST_BASIC>
6.4534930755175495

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
34.845099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylimidazoleacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023069

> <GENERIC_NAME>
Methylimidazoleacetic acid

$$$$