6-methoxy-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 182538
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C11H8O5/c1-15-7-2-3-9-6(4-7)5-8(10(12)13)11(14)16-9/h2-5H,1H3,(H,12,13)
• InChIKey: XIQQAIQZABTSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-methoxy-2-oxochromene-3-carboxylic acid

Database IDs

• PubChem SID: 164238448
• PubChem CID: 711717

CALCULATED PROPERTIES

• Acid pKa: 2.9779596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2696897
• LogD (pH = 7.4): -2.2642188
• Log P: 1.2129314
• Molar Refractivity: 54.0861 cm^3
• Polarizability: 20.65793 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds