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

• ChemBase ID: 196908
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-2-3-10-6-16(21)23-13-7-11(4-5-12(10)13)22-9-14(18)17-8-15(19)20/h4-7H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: WLHQCUMEWBFFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252818
• PubChem CID: 907420

CALCULATED PROPERTIES

• Acid pKa: 3.0574825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2229928
• LogD (pH = 7.4): -2.2804377
• Log P: 1.1869204
• Molar Refractivity: 80.3839 cm^3
• Polarizability: 31.081106 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