5,7-dihydroxy-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase ID: 180746
• Molecular Formular: C14H9NO4
• Molecular Mass: 255.22556
• Monoisotopic Mass: 255.05315777
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)O)c1ncccc1
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C14H9NO4/c16-8-5-11(17)13-12(6-8)19-7-9(14(13)18)10-3-1-2-4-15-10/h1-7,16-17H
• InChIKey: MAVBOWDRNHRQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(pyridin-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(pyridin-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164236656
• PubChem CID: 5413046

CALCULATED PROPERTIES

• Acid pKa: 6.580454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5131629
• LogD (pH = 7.4): 1.6828182
• Log P: 2.5486157
• Molar Refractivity: 67.1731 cm^3
• Polarizability: 25.607765 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds