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

• ChemBase ID: 204421
• Molecular Formular: C16H17NO7
• Molecular Mass: 335.30868
• Monoisotopic Mass: 335.10050189
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO7/c1-8-9-4-5-11(22-2)15(23-3)14(9)24-16(21)10(8)6-12(18)17-7-13(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: QPSBHTGINUGJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260331
• PubChem CID: 1768705

CALCULATED PROPERTIES

• Acid pKa: 3.145465
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.146345
• LogD (pH = 7.4): -3.2725468
• Log P: 0.18200584
• Molar Refractivity: 82.184 cm^3
• Polarizability: 31.813206 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