 
  Mrv0541 02231219342D          
 
 10 10  0  0  0  0            999 V2000
   13.3034   -9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711   -9.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -9.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3034   -8.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9711  -10.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   -9.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822   -9.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909   -8.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822   -8.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772   -8.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004402

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(=O)C1=CN=C(O)C=C1

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

> <INCHI_KEY>
BLHCMGRVFXRYRN-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.30686095406251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7040485053333334

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.482138442250873

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.771326866380843

> <JCHEM_PKA_STRONGEST_BASIC>
0.5079910491749348

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
33.4517

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxynicotinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
