2-{2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 207252
• Molecular Formular: C16H16N2O8
• Molecular Mass: 364.30684
• Monoisotopic Mass: 364.09066548
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H16N2O8/c1-7-8-2-3-10(19)14(24)15(8)26-16(25)9(7)4-11(20)17-5-12(21)18-6-13(22)23/h2-3,19,24H,4-6H2,1H3,(H,17,20)(H,18,21)(H,22,23)
• InChIKey: GBPNTXPDSKVLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164263162
• PubChem CID: 5807796

CALCULATED PROPERTIES

• Acid pKa: 3.5949156
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.4667468
• LogD (pH = 7.4): -4.0111604
• Log P: -0.5650655
• Molar Refractivity: 86.0229 cm^3
• Polarizability: 32.998093 Å^3
• Polar Surface Area: 162.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds