Mrv1652303102016502D          

 10 10  0  0  0  0            999 V2000
   11.0928  -11.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2678  -11.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553  -10.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2678  -10.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928  -10.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5053  -10.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -9.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2678   -8.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -9.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303  -10.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096030

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C1=C(O)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

> <INCHI_KEY>
BRARRAHGNDUELT-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.21695586881242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.5213333799091218

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.90657626436559

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41070724176744067

> <JCHEM_PKA_STRONGEST_BASIC>
6.124763450634564

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
32.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxypicolinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096030

> <GENERIC_NAME>
3-Hydroxypicolinic acid

$$$$