2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase ID: 206281
• Molecular Formular: C16H17NO7
• Molecular Mass: 335.30868
• Monoisotopic Mass: 335.10050189
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO7/c1-8-10(6-13(18)17-7-14(19)20)16(21)24-12-5-9(22-2)4-11(23-3)15(8)12/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: DMIQERSSLBEKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC Traditional name: [2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164262191
• PubChem CID: 1807328

CALCULATED PROPERTIES

• Acid pKa: 2.9877954
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2916825
• LogD (pH = 7.4): -3.2940168
• Log P: 0.18200584
• Molar Refractivity: 82.184 cm^3
• Polarizability: 31.81159 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