3-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 190528
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-2-10-7-16(21)23-13-8-11(3-4-12(10)13)22-9-14(18)17-6-5-15(19)20/h3-4,7-8H,2,5-6,9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: QGDPZKCLHUTQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164246438
• PubChem CID: 1745518

CALCULATED PROPERTIES

• Acid pKa: 3.6550405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8628689
• LogD (pH = 7.4): -2.3436666
• Log P: 0.9793644
• Molar Refractivity: 80.4823 cm^3
• Polarizability: 31.08112 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds