2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 198506
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6/c1-3-4-5-14(17(22)23)19-16(21)9-13-10(2)12-7-6-11(20)8-15(12)25-18(13)24/h6-8,14,20H,3-5,9H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: HHWQDSTZFKGLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164254416
• PubChem CID: 5909775

CALCULATED PROPERTIES

• Acid pKa: 3.5213995
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2008086
• LogD (pH = 7.4): -1.3487446
• Log P: 2.174207
• Molar Refractivity: 89.4584 cm^3
• Polarizability: 34.669777 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds