5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase ID: 187516
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1(oc(cc1)COc1cc2oc(=O)ccc2cc1)C(=O)O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H10O6/c16-14-6-2-9-1-3-10(7-13(9)21-14)19-8-11-4-5-12(20-11)15(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: SMXZKICRHJNJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243426
• PubChem CID: 705662

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37116885
• LogD (pH = 7.4): -1.4716396
• Log P: 1.9879922
• Molar Refractivity: 72.149 cm^3
• Polarizability: 27.10448 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds