Mrv0541 04041302452D          

 10 11  0  0  0  0            999 V2000
   -1.3930    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    1.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  1  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010916

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1NC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
ASSKVPFEZFQQNQ-UHFFFAOYSA-N

> <FORMULA>
C7H5NO2

> <MOLECULAR_WEIGHT>
135.1201

> <EXACT_MASS>
135.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.640029476599068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.3316266186666663

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48433366189267

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9953991158999402

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
36.2642

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-phenylene carbamate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010916

> <GENERIC_NAME>
2-Benzoxazolone

$$$$