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

• ChemBase ID: 204278
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO7/c1-9-11(8-14(19)18-5-4-15(20)21)17(22)25-13-7-10(23-2)6-12(24-3)16(9)13/h6-7H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: OFVDBUYETRCEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260188
• PubChem CID: 1768311

CALCULATED PROPERTIES

• Acid pKa: 3.6688178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.409911
• LogD (pH = 7.4): -2.8987503
• Log P: 0.41901857
• Molar Refractivity: 86.8834 cm^3
• Polarizability: 33.635185 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds