Mrv0541 02231220192D          

 10 10  0  0  0  0            999 V2000
   15.4375  -10.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365  -11.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2217  -11.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061  -11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2212  -10.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311  -11.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7686  -10.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311   -9.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4770  -12.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004988

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC=C1CC(O)=O

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

> <INCHI_KEY>
UJCGYTCAMOHYCG-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.1399

> <EXACT_MASS>
140.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.379092552536367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.1706128810808187

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.813742797499522

> <JCHEM_PKA_STRONGEST_BASIC>
6.6276245024028

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
35.0946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-miaa

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004988

> <GENERIC_NAME>
Pi-Methylimidazoleacetic acid

> <SYNONYMS>
1-Methyl-5-imidazoleacetic acid; 1-methyl-Imidazole-5-acetic acid

$$$$