4-(pyridine-3-carbonyl)benzene-1,3-diol

• ChemBase ID: 119893
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(C(=O)c2cnccc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1cccnc1
• InChI: InChI=1S/C12H9NO3/c14-9-3-4-10(11(15)6-9)12(16)8-2-1-5-13-7-8/h1-7,14-15H
• InChIKey: DNFCTYMEKFFLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-3-carbonyl)benzene-1,3-diol
• IUPAC Traditional name: 4-(pyridine-3-carbonyl)benzene-1,3-diol
• Synonyms: (2,4-dihydroxyphenyl)(pyridin-3-yl)methanone

Database IDs

• PubChem SID: 162108021
• PubChem CID: 14386591

CALCULATED PROPERTIES

• Acid pKa: 7.7200947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2489142
• LogD (pH = 7.4): 2.0860968
• Log P: 2.2577958
• Molar Refractivity: 58.4384 cm^3
• Polarizability: 22.293938 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true