Mrv0541 05061306492D          

 15 16  0  0  0  0            999 V2000
   -3.5444    0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -2.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -3.3822    0.0000 O   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010949

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC(=O)NC2=C1C=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

> <INCHI_KEY>
DVEVPRIOUKVFAM-UHFFFAOYSA-N

> <FORMULA>
C10H7NO4

> <MOLECULAR_WEIGHT>
205.1669

> <EXACT_MASS>
205.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.84271907397129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.784664224

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.624270907282533

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7881196068193175

> <JCHEM_PKA_STRONGEST_BASIC>
-2.646508499539036

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
53.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2-oxo-1H-quinoline-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010949

> <GENERIC_NAME>
Zeanic acid

$$$$