7,8-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 129251
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O
• InChI: InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3
• InChIKey: DLXIJJURUIXRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: retusin (isoflavone)
• Synonyms: 7,8-dihydroxy-4′-methoxyisoflavone; Retusin (isoflavone)

Database IDs

• CAS Number: 37816-19-6
• PubChem SID: 162223545
• PubChem CID: 5481240
• Wikipedia Title: Retusin_(isoflavone)

CALCULATED PROPERTIES

• Acid pKa: 6.703131
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5465868
• LogD (pH = 7.4): 1.8125318
• Log P: 2.5727665
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.01403 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true