2-{[6-(carboxymethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 185138
• Molecular Formular: C14H12O8
• Molecular Mass: 308.24028
• Monoisotopic Mass: 308.05321734
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc2oc(=O)cc(c2cc1OCC(=O)O)C
• InChI: InChI=1S/C14H12O8/c1-7-2-14(19)22-9-4-11(21-6-13(17)18)10(3-8(7)9)20-5-12(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: KAHCDDIPCKIRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(carboxymethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[6-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164241048
• PubChem CID: 928880

CALCULATED PROPERTIES

• Acid pKa: 2.6708503
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.1809034
• LogD (pH = 7.4): -6.215788
• Log P: 0.7233783
• Molar Refractivity: 70.9262 cm^3
• Polarizability: 27.529135 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds