2-{2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 199476
• Molecular Formular: C16H16N2O7
• Molecular Mass: 348.30744
• Monoisotopic Mass: 348.09575086
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O7/c1-8-10-3-2-9(19)4-12(10)25-16(24)11(8)5-13(20)17-6-14(21)18-7-15(22)23/h2-4,19H,5-7H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: GKIPXLVEEIQFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255386
• PubChem CID: 5897656

CALCULATED PROPERTIES

• Acid pKa: 3.5949044
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.8140736
• LogD (pH = 7.4): -4.41038
• Log P: -0.9115002
• Molar Refractivity: 84.042 cm^3
• Polarizability: 32.31863 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds