Mrv0541 05061310162D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017414

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)C1=NC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

> <INCHI_KEY>
QCDUAXSWPGEYBB-UHFFFAOYSA-N

> <FORMULA>
C5H5NO2

> <MOLECULAR_WEIGHT>
111.0987

> <EXACT_MASS>
111.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.363917547752443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,3-oxazol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.14967039333333332

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.112735863272537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5534624780298016

> <JCHEM_POLAR_SURFACE_AREA>
43.1

> <JCHEM_REFRACTIVITY>
26.6474

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,3-oxazol-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017414

> <GENERIC_NAME>
2-Acetyloxazole

$$$$