Mrv0541 02231218522D          

 11 11  0  0  0  0            999 V2000
    0.7716   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -0.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001014

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC1N=CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)

> <INCHI_KEY>
HEXMLHKQVUFYME-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O3

> <MOLECULAR_WEIGHT>
156.1393

> <EXACT_MASS>
156.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.268682823697091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-oxo-4,5-dihydro-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.9946775750845265

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.378191466977164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5071820563418865

> <JCHEM_PKA_STRONGEST_BASIC>
4.690199178947197

> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999

> <JCHEM_REFRACTIVITY>
35.2203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001014

> <GENERIC_NAME>
4-Imidazolone-5-propionic acid

> <SYNONYMS>
(S)-3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate; (S)-3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid; 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate; 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid; 3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate; 3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid; 4,5-dihydro-4-oxo-5-imidazolepropanoate; 4,5-dihydro-4-oxo-5-imidazolepropanoic acid; 4,5-dihydro-5-oxo-1h-imidazole-4-propanoate; 4,5-dihydro-5-oxo-1h-imidazole-4-propanoic acid; 4-imidazolone-5-propanoate; 4-imidazolone-5-propanoic acid; 4-imidazolone-5-propionate; 4-imidazolone-5-propionic acid; imidazol-4-one-5-propionate; imidazol-4-one-5-propionic acid; imidazolone propionate; imidazolone propionic acid; imidazolonepropanoate; imidazolonepropanoic acid

$$$$