2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 221084
• Molecular Formular: C19H15NO7
• Molecular Mass: 369.3249
• Monoisotopic Mass: 369.08485183
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC(=O)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C19H15NO7/c21-13-6-12(26-10-17(23)20-9-18(24)25)7-16-19(13)14(22)8-15(27-16)11-4-2-1-3-5-11/h1-8,21H,9-10H2,(H,20,23)(H,24,25)
• InChIKey: RFPPWHVPXKBXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: {2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}acetic acid

Database IDs

• PubChem SID: 164276994
• PubChem CID: 42507207

CALCULATED PROPERTIES

• Acid pKa: 2.673856
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2198687
• LogD (pH = 7.4): -2.0033998
• Log P: 1.5288485
• Molar Refractivity: 94.3034 cm^3
• Polarizability: 35.735195 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds