6-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 200225
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-11-13-7-6-12(20)9-15(13)25-18(24)14(11)10-16(21)19-8-4-2-3-5-17(22)23/h6-7,9,20H,2-5,8,10H2,1H3,(H,19,21)(H,22,23)
• InChIKey: CCMGYOWRODYUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164256135
• PubChem CID: 6139237

CALCULATED PROPERTIES

• Acid pKa: 4.532422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.59566283
• LogD (pH = 7.4): -1.327855
• Log P: 1.6085943
• Molar Refractivity: 89.8949 cm^3
• Polarizability: 34.669777 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