2-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]pentanoic acid

• ChemBase ID: 199349
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C16H17NO6/c1-2-3-12(16(21)22)17-14(19)6-9-7-15(20)23-13-8-10(18)4-5-11(9)13/h4-5,7-8,12,18H,2-3,6H2,1H3,(H,17,19)(H,21,22)
• InChIKey: NYRZXCKYQUEKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-(7-hydroxy-2-oxochromen-4-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164255259
• PubChem CID: 6148858

CALCULATED PROPERTIES

• Acid pKa: 3.4043646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.75165486
• LogD (pH = 7.4): -2.2234418
• Log P: 1.3340878
• Molar Refractivity: 80.5003 cm^3
• Polarizability: 31.013287 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds