7-hydroxy-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase ID: 181554
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ncccc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C14H9NO3/c16-9-4-5-10-13(7-9)18-8-11(14(10)17)12-3-1-2-6-15-12/h1-8,16H
• InChIKey: WKSMTKCZUMCYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(pyridin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(pyridin-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164237464
• PubChem CID: 5324393

CALCULATED PROPERTIES

• Acid pKa: 6.4512835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1553857
• LogD (pH = 7.4): 1.2331603
• Log P: 2.2021809
• Molar Refractivity: 65.1922 cm^3
• Polarizability: 24.978731 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds