2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 195132
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C16H17NO6/c1-8-9(2)16(21)23-15-10(3)12(5-4-11(8)15)22-7-13(18)17-6-14(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: FGILJSCZBNBISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: {2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}acetic acid

Database IDs

• PubChem SID: 164251042
• PubChem CID: 907082

CALCULATED PROPERTIES

• Acid pKa: 3.2286174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0436127
• LogD (pH = 7.4): -2.2335157
• Log P: 1.2067549
• Molar Refractivity: 80.5802 cm^3
• Polarizability: 31.010012 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