Mrv0541 02231220562D          

 14 14  0  0  0  0            999 V2000
   11.8571   -9.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696   -9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571   -8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696   -7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -9.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321   -8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446   -9.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446   -7.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -7.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321   -7.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -6.3110    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
  2  7  1  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 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024161

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=NC=C(C(O)=O)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
LVJJEIJOKPHQOU-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5

> <MOLECULAR_WEIGHT>
197.1449

> <EXACT_MASS>
197.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.342230931784655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.32050452663533985

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.089542945013779

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6087803551261888

> <JCHEM_PKA_STRONGEST_BASIC>
2.1161110877260154

> <JCHEM_POLAR_SURFACE_AREA>
107.72000000000001

> <JCHEM_REFRACTIVITY>
44.9859

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024161

> <GENERIC_NAME>
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate

$$$$