4-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 185259
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCCC(=O)O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-10-7-16(21)23-13-8-11(4-5-12(10)13)22-9-14(18)17-6-2-3-15(19)20/h4-5,7-8H,2-3,6,9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: RFRPVICVZFRKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241169
• PubChem CID: 1556309

CALCULATED PROPERTIES

• Acid pKa: 3.8026886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8761419
• LogD (pH = 7.4): -2.4376888
• Log P: 0.82345694
• Molar Refractivity: 80.6363 cm^3
• Polarizability: 31.081263 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