Mrv0541 08271307332D          

  6  6  0  0  0  0            999 V2000
    0.0000    1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0930    0.0000 N   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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019020

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1CCON1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)

> <INCHI_KEY>
QXDOFVVNXBGLKK-UHFFFAOYSA-N

> <FORMULA>
C3H5NO2

> <MOLECULAR_WEIGHT>
87.0773

> <EXACT_MASS>
87.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.607220949027831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.7171675736666667

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.455380866118047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618021479813882

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
18.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-oxazolidin-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019020

> <GENERIC_NAME>
3-Isoxazolidinone

$$$$