3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195228
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C17H19NO6/c1-3-11-8-16(22)24-17-10(2)13(5-4-12(11)17)23-9-14(19)18-7-6-15(20)21/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SGVJJHYHGAIABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164251138
• PubChem CID: 1748536

CALCULATED PROPERTIES

• Acid pKa: 3.6112154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39175192
• LogD (pH = 7.4): -1.8463072
• Log P: 1.4927858
• Molar Refractivity: 85.5235 cm^3
• Polarizability: 32.83741 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds