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

• ChemBase ID: 204776
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-8-4-11(22-3)15-9(2)10(16(21)23-12(15)5-8)6-13(18)17-7-14(19)20/h4-5H,6-7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: BVZFNTCBXORKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260686
• PubChem CID: 1770332

CALCULATED PROPERTIES

• Acid pKa: 3.089513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5272475
• LogD (pH = 7.4): -2.6098523
• Log P: 0.8530985
• Molar Refractivity: 80.762 cm^3
• Polarizability: 31.010492 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds