6-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]hexanoic acid

• ChemBase ID: 202069
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCCCCCC(=O)O)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCCCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-11-14(20)7-6-13-12(10-17(24)25-18(11)13)9-15(21)19-8-4-2-3-5-16(22)23/h6-7,10,20H,2-5,8-9H2,1H3,(H,19,21)(H,22,23)
• InChIKey: WMEZIFBTVJLNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164257979
• PubChem CID: 5919069

CALCULATED PROPERTIES

• Acid pKa: 4.5325837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7150158
• LogD (pH = 7.4): -1.1184077
• Log P: 1.7264652
• Molar Refractivity: 90.579 cm^3
• Polarizability: 34.5979 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds