2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 193442
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-8-9(2)15(20)22-12-5-10(3-4-11(8)12)21-7-13(17)16-6-14(18)19/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: HINZRUGCONLKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249352
• PubChem CID: 906556

CALCULATED PROPERTIES

• Acid pKa: 3.0563138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7176555
• LogD (pH = 7.4): -2.77418
• Log P: 0.6933335
• Molar Refractivity: 75.539 cm^3
• Polarizability: 29.255281 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