2-{[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 194009
• Molecular Formular: C14H12O7
• Molecular Mass: 292.24088
• Monoisotopic Mass: 292.05830272
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H12O7/c1-7-9-3-2-8(20-6-13(17)18)4-11(9)21-14(19)10(7)5-12(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: UWHMXDYANAZWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164249919
• PubChem CID: 895450

CALCULATED PROPERTIES

• Acid pKa: 2.9503891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4637341
• LogD (pH = 7.4): -5.9223504
• Log P: 0.92294365
• Molar Refractivity: 69.0019 cm^3
• Polarizability: 26.782965 Å^3
• Polar Surface Area: 110.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds