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

• ChemBase ID: 206377
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCC(=O)O
• InChI: InChI=1S/C15H15NO6/c1-7-3-10(17)14-8(2)9(15(21)22-11(14)4-7)5-12(18)16-6-13(19)20/h3-4,17H,5-6H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: UAANSOHJVYOXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262287
• PubChem CID: 6297888

CALCULATED PROPERTIES

• Acid pKa: 3.096134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6699661
• LogD (pH = 7.4): -2.9430106
• Log P: 0.70720446
• Molar Refractivity: 76.2797 cm^3
• Polarizability: 29.117651 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds