4,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 184982
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: c1c(c2c(oc1=O)cc(cc2)O)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2O
• InChI: InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H
• InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4,7-dihydroxychromen-2-one

Database IDs

• PubChem SID: 164240892
• PubChem CID: 54679630

CALCULATED PROPERTIES

• Acid pKa: 6.1799426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6437825
• LogD (pH = 7.4): -0.5885195
• Log P: 0.7262474
• Molar Refractivity: 45.4218 cm^3
• Polarizability: 16.968578 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds