6-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 181996
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCCCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c19-15(18-9-3-1-2-4-16(20)21)11-23-13-7-5-12-6-8-17(22)24-14(12)10-13/h5-8,10H,1-4,9,11H2,(H,18,19)(H,20,21)
• InChIKey: XLMGGXSDJABQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164237906
• PubChem CID: 4439474

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25568572
• LogD (pH = 7.4): -1.4962596
• Log P: 1.4131997
• Molar Refractivity: 85.5563 cm^3
• Polarizability: 32.909718 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.3719587

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds