2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 305792
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(ccc2c(c1)oc(cc2=O)c1cc(c(cc1)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
• InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
• Synonyms: 7,3',4'-Trihydroxyflavone

Database IDs

• CAS Number: 2150-11-0

CALCULATED PROPERTIES

• Acid pKa: 6.5031924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0158596
• LogD (pH = 7.4): 1.1124816
• Log P: 2.056689
• Molar Refractivity: 72.9139 cm^3
• Polarizability: 27.106285 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder