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

• ChemBase ID: 181788
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCCCC(=O)O
• InChI: InChI=1S/C15H15NO6/c17-13(16-7-1-2-14(18)19)9-21-11-5-3-10-4-6-15(20)22-12(10)8-11/h3-6,8H,1-2,7,9H2,(H,16,17)(H,18,19)
• InChIKey: IBRXEPKZOZXSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237698
• PubChem CID: 1581138

CALCULATED PROPERTIES

• Acid pKa: 3.8057497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1725801
• LogD (pH = 7.4): -2.7356703
• Log P: 0.52406234
• Molar Refractivity: 76.3543 cm^3
• Polarizability: 29.256319 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