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

• ChemBase ID: 206675
• Molecular Formular: C14H13NO7
• Molecular Mass: 307.25552
• Monoisotopic Mass: 307.06920176
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCC(=O)O
• InChI: InChI=1S/C14H13NO7/c1-6-8(4-11(18)15-5-12(19)20)14(21)22-10-3-7(16)2-9(17)13(6)10/h2-3,16-17H,4-5H2,1H3,(H,15,18)(H,19,20)
• InChIKey: DFOXPFQTVADXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262585
• PubChem CID: 5902842

CALCULATED PROPERTIES

• Acid pKa: 2.9998896
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5778604
• LogD (pH = 7.4): -3.8925273
• Log P: -0.10978227
• Molar Refractivity: 73.2194 cm^3
• Polarizability: 28.038855 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds