2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase ID: 207046
• Molecular Formular: C16H17NO7
• Molecular Mass: 335.30868
• Monoisotopic Mass: 335.10050189
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO7/c1-8-9-4-12(22-2)13(23-3)6-11(9)24-16(21)10(8)5-14(18)17-7-15(19)20/h4,6H,5,7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: PAIJTOQZZNZHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164262956
• PubChem CID: 1777867

CALCULATED PROPERTIES

• Acid pKa: 3.125679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1647792
• LogD (pH = 7.4): -3.275622
• Log P: 0.18200584
• Molar Refractivity: 82.184 cm^3
• Polarizability: 31.810879 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds