Mrv0541 02241208562D          

 12 13  0  0  0  0            999 V2000
   -1.0802    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619    0.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017651

> <DATABASE_NAME>
foodb

> <SMILES>
OC1OC2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)

> <INCHI_KEY>
VMQBFYRBJKDACN-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.339534958992466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.46587425333333315

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.789084313980297

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.045620220439764

> <JCHEM_PKA_STRONGEST_BASIC>
-4.931534186244801

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
42.0235

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HBOA

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017651

> <GENERIC_NAME>
(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one

$$$$