Mrv0541 02241219392D          

  9  9  0  0  0  0            999 V2000
    0.4342    1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    0.3153    0.0000 O   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
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023389

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

> <INCHI_KEY>
QAFBDRSXXHEXGB-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.1133

> <EXACT_MASS>
126.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.384571419730754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.2594636858592285

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.490805193131413

> <JCHEM_PKA_STRONGEST_BASIC>
6.804199549401913

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
29.994099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazoleacetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Imidazole-1-acetic acid

> <CAS>
22884-10-2

$$$$