7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 306217
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)O)O
• Canonical SMILES: COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
• InChIKey: MUYAUELJBWQNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3'-methoxydaidzein
• Synonyms: 3'-Methoxydaidzein

Database IDs

• CAS Number: 21913-98-4

CALCULATED PROPERTIES

• Acid pKa: 6.4774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5295832
• LogD (pH = 7.4): 1.6222067
• Log P: 2.5727665
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.012106 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder