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

• ChemBase ID: 183080
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H19NO6/c1-2-3-4-13(17(21)22)18-15(19)10-23-12-7-5-11-6-8-16(20)24-14(11)9-12/h5-9,13H,2-4,10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SJPWLEQTADXRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238990
• PubChem CID: 3841449

CALCULATED PROPERTIES

• Acid pKa: 3.4300785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07997185
• LogD (pH = 7.4): -1.4163027
• Log P: 1.9788123
• Molar Refractivity: 85.1198 cm^3
• Polarizability: 32.909718 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds