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

• ChemBase ID: 183834
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H10O5/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,16-17H
• InChIKey: MEPDXOOIZNOHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(4-hydroxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-3-(4-hydroxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164239744
• PubChem CID: 5395457

CALCULATED PROPERTIES

• Acid pKa: 6.3325295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5602388
• LogD (pH = 7.4): 1.5451218
• Log P: 2.619378
• Molar Refractivity: 71.4772 cm^3
• Polarizability: 27.108397 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds