2-{2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 204575
• Molecular Formular: C18H20N2O8
• Molecular Mass: 392.36
• Monoisotopic Mass: 392.12196561
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H20N2O8/c1-9-10-4-5-12(26-2)17(27-3)16(10)28-18(25)11(9)6-13(21)19-7-14(22)20-8-15(23)24/h4-5H,6-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: HLTDOKQCNCFYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260485
• PubChem CID: 1769088

CALCULATED PROPERTIES

• Acid pKa: 3.5949337
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8235223
• LogD (pH = 7.4): -4.268084
• Log P: -0.9232774
• Molar Refractivity: 94.9875 cm^3
• Polarizability: 36.765778 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds