4-Pyridoxic acid.mol
  Mrv1652303182019222D          

 13 13  0  0  0  0            999 V2000
   -0.3582    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021874

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

> <INCHI_KEY>
HXACOUQIXZGNBF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.1614

> <EXACT_MASS>
183.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.185817118123126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.7503333510578963

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.91317833557911

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5470192618835608

> <JCHEM_PKA_STRONGEST_BASIC>
4.090673374822506

> <JCHEM_POLAR_SURFACE_AREA>
90.65000000000002

> <JCHEM_REFRACTIVITY>
44.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021874

> <GENERIC_NAME>
4-Pyridoxic acid

$$$$