2-{[3-(carboxymethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}acetic acid

• ChemBase ID: 182441
• Molecular Formular: C17H12O8
• Molecular Mass: 344.27238
• Monoisotopic Mass: 344.05321734
• SMILES: c12c3c(c(=O)oc1cc(cc2OCC(=O)O)OCC(=O)O)cccc3
• Canonical SMILES: OC(=O)COc1cc(OCC(=O)O)cc2c1c1ccccc1c(=O)o2
• InChI: InChI=1S/C17H12O8/c18-14(19)7-23-9-5-12(24-8-15(20)21)16-10-3-1-2-4-11(10)17(22)25-13(16)6-9/h1-6H,7-8H2,(H,18,19)(H,20,21)
• InChIKey: KERUOTJRGKPAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(carboxymethoxy)-6-oxo-6H-benzo[c]chromen-1-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(carboxymethoxy)-6-oxobenzo[c]chromen-1-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164238351
• PubChem CID: 707847

CALCULATED PROPERTIES

• Acid pKa: 2.6616096
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.308326
• LogD (pH = 7.4): -5.3638425
• Log P: 1.5659516
• Molar Refractivity: 82.0347 cm^3
• Polarizability: 32.950294 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