Mrv0541 04091307432D          

 15 16  0  0  0  0            999 V2000
   -4.2821   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -2.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -3.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -5.6572    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  1  6  1  0  0  0  0
  8  1  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011585

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1

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

> <INCHI_KEY>
CQUUHDQRJWXDPY-UHFFFAOYSA-N

> <FORMULA>
C10H7NO4

> <MOLECULAR_WEIGHT>
205.1669

> <EXACT_MASS>
205.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.066219389530655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.2739911296666666

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26322105201768

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8473105551072453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3220036307341188

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
54.30490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxykynurenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011585

> <GENERIC_NAME>
4,6-Dihydroxy-2-quinolinecarboxylic acid

$$$$