Mrv0541 02231218592D          

 12 12  0  0  0  0            999 V2000
    9.0084  -16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084  -17.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930  -17.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2779  -17.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930  -16.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409  -16.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0479  -18.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029  -17.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5154  -18.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404  -18.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7529  -18.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7529  -17.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022493

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCC1NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)

> <INCHI_KEY>
VWFWNXQAMGDPGG-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O4

> <MOLECULAR_WEIGHT>
172.1387

> <EXACT_MASS>
172.048406754

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.111565751961795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,5-dioxoimidazolidin-4-yl)propanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.2346069303333334

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.378523545784746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9202957105549956

> <JCHEM_PKA_STRONGEST_BASIC>
-8.235701429485367

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
36.330400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydantoin-5-propionic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022493

> <GENERIC_NAME>
Hydantoin-5-propionic acid

$$$$