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

• ChemBase ID: 199818
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-8-10-3-4-12(20)9(2)16(10)26-17(25)11(8)5-13(21)18-6-14(22)19-7-15(23)24/h3-4,20H,5-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
• InChIKey: IFBONYATQXNVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255728
• PubChem CID: 6051318

CALCULATED PROPERTIES

• Acid pKa: 3.5949233
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2991593
• LogD (pH = 7.4): -3.8046548
• Log P: -0.3980788
• Molar Refractivity: 89.0832 cm^3
• Polarizability: 34.06888 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds