2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 205736
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-13(18(23)24)20-16(22)9-12-11(3)17-14(21)7-10(2)8-15(17)26-19(12)25/h7-8,13,21H,4-6,9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: QSEXFRAUXUBYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164261646
• PubChem CID: 5916557

CALCULATED PROPERTIES

• Acid pKa: 3.3835478
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5813839
• LogD (pH = 7.4): -0.90759456
• Log P: 2.6876285
• Molar Refractivity: 94.4996 cm^3
• Polarizability: 36.42834 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