Mrv0541 01101306222D          

 12 13  0  0  0  0            999 V2000
   -2.8286   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -3.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.9170    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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015492

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2NC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)

> <INCHI_KEY>
MKMCJLMBVKHUMS-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.695734434404173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.1739553529999998

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664938635020532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7794544050826246

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
42.7274

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3H-1,3-benzoxazol-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015492

> <GENERIC_NAME>
6-Methoxy-2(3H)-benzoxazolone

$$$$