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

• ChemBase ID: 183917
• Molecular Formular: C13H11NO6
• Molecular Mass: 277.22954
• Monoisotopic Mass: 277.05863708
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCC(=O)O
• InChI: InChI=1S/C13H11NO6/c15-11(14-6-12(16)17)7-19-9-3-1-8-2-4-13(18)20-10(8)5-9/h1-5H,6-7H2,(H,14,15)(H,16,17)
• InChIKey: GZQRLXGAFLYCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239827
• PubChem CID: 802151

CALCULATED PROPERTIES

• Acid pKa: 3.0682826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4015718
• LogD (pH = 7.4): -3.4675148
• Log P: -0.0016115817
• Molar Refractivity: 66.8999 cm^3
• Polarizability: 25.611961 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds