2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase ID: 202195
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C16H17NO6/c1-9-11-5-4-10(22-3)6-13(11)23-16(21)12(9)7-14(18)17(2)8-15(19)20/h4-6H,7-8H2,1-3H3,(H,19,20)
• InChIKey: UDSYKAPNNUJZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid
• IUPAC Traditional name: [2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

Database IDs

• PubChem SID: 164258105
• PubChem CID: 909080

CALCULATED PROPERTIES

• Acid pKa: 3.3263683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5944514
• LogD (pH = 7.4): -2.8570282
• Log P: 0.5633532
• Molar Refractivity: 80.6175 cm^3
• Polarizability: 31.081434 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds