Mrv0541 05031422342D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM059235

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
ATTDCVLRGFEHEO-UHFFFAOYSA-N

> <FORMULA>
C6H5NO3

> <MOLECULAR_WEIGHT>
139.1088

> <EXACT_MASS>
139.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.231705743733436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.5891708828693754

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.733293958671934

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.798279454639403

> <JCHEM_PKA_STRONGEST_BASIC>
4.258011494051748

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
33.138200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxypyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxynicotinic acid

> <CAS>
27828-71-3

> <SYNONYMS>
000-000-0; 115847; 1H-imidazole, 2-ethyl-5-methyl-; 2758942; 3-Carboxy-5-hydroxypyridine; 3-Hydroxy-5-pyridinecarboxylic acid; 3-Hydroxypyridine-5-carboxylic acid; 3-Pyridinecarboxylic acid, 5-hydroxy-; 3-Pyridinecarboxylic acid, 5-hydroxy- (9CI); 3-PYRIDINECARBOXYLIC ACID,5-HYDROXY-; 5- Hydroxynicotinic acid; 5-Hydroxy Nicotinic Acid; 5-Hydroxy Nicotinic Acid (en); 5-Hydroxy-3-pyridinecarboxylic acid; 5-Hydroxy-nicotinic acid; 5-Hydroxynicotinic  acid; 5-Hydroxynicotinic acid; 5-Hydroxynicotinic acid 97%; 5-Hydroxynicotinic acid?5-Hydroxy-3-pyridinecarboxylic acid?; 5-hydroxynicotinicacid; 5-hydroxypyridine-3-carboxylic acid; 5-Hydroxypyridine-3-carboxylic acid, 3-Carboxy-5-hydroxypyridine; 5-hydroxypyridinium-3-carboxylate; 5HN; Acide 5-hydroxynicotinique; BR-25698; CA-4059; CHEMBL2146902; Nicotinic acid, 5-hydroxy-; Pyridinium, 3-carboxy-5-hydroxy-, inner salt; QT 1757500; TPC-PY046; [27828-71-3]

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