2-{2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 199199
• Molecular Formular: C16H16N2O7
• Molecular Mass: 348.30744
• Monoisotopic Mass: 348.09575086
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC(=O)NCC(=O)O)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O7/c1-8-11(19)3-2-10-9(5-15(24)25-16(8)10)4-12(20)17-6-13(21)18-7-14(22)23/h2-3,5,19H,4,6-7H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: WWZFMOLQNXRERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255109
• PubChem CID: 6105610

CALCULATED PROPERTIES

• Acid pKa: 3.5214431
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.7655175
• LogD (pH = 7.4): -4.2249994
• Log P: -0.7936293
• Molar Refractivity: 84.7261 cm^3
• Polarizability: 32.248856 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