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

• ChemBase ID: 201093
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-8-10-4-3-9(21-2)5-12(10)22-15(20)11(8)6-13(17)16-7-14(18)19/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MRRGKOFYZAZNJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257003
• PubChem CID: 908721

CALCULATED PROPERTIES

• Acid pKa: 3.234873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9047947
• LogD (pH = 7.4): -3.0994253
• Log P: 0.3396771
• Molar Refractivity: 75.7208 cm^3
• Polarizability: 29.255709 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