2-hydroxy-5-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoic acid

• ChemBase ID: 192236
• Molecular Formular: C19H15NO7
• Molecular Mass: 369.3249
• Monoisotopic Mass: 369.08485183
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: OAEIFWRUWWMEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}benzoic acid

Database IDs

• PubChem SID: 164248146
• PubChem CID: 1319780

CALCULATED PROPERTIES

• Acid pKa: 2.6146739
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.044308163
• LogD (pH = 7.4): -0.66464055
• Log P: 2.8413858
• Molar Refractivity: 95.8928 cm^3
• Polarizability: 35.719124 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds