2-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase ID: 185107
• Molecular Formular: C16H16N2O7
• Molecular Mass: 348.30744
• Monoisotopic Mass: 348.09575086
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O7/c1-9-4-16(23)25-12-5-10(2-3-11(9)12)24-8-14(20)17-6-13(19)18-7-15(21)22/h2-5H,6-8H2,1H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: GLOFFBAUMKTGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241017
• PubChem CID: 1788316

CALCULATED PROPERTIES

• Acid pKa: 3.330979
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9609172
• LogD (pH = 7.4): -4.2268643
• Log P: -0.80750024
• Molar Refractivity: 83.9854 cm^3
• Polarizability: 32.385128 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds