5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 129093
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: COc1c(cc(cc1)c1coc2cc(cc(c2c1=O)O)O)O
• Canonical SMILES: COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
• InChIKey: FPIOBTBNRZPWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: pratensein
• Synonyms: 4'-methoxy-3',5,7-trihydroxyisoflavone; Pratensein

Database IDs

• CAS Number: 2284-31-3
• PubChem SID: 162223392
• PubChem CID: 5281803
• CHEMBL: 252904
• Wikipedia Title: Pratensein

CALCULATED PROPERTIES

• Acid pKa: 6.606885
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.8867416
• LogD (pH = 7.4): 2.0696647
• Log P: 2.9192011
• Molar Refractivity: 78.1461 cm^3
• Polarizability: 29.652159 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true