3-(6-methoxy-2-oxo-2H-chromene-3-amido)benzoic acid

• ChemBase ID: 190624
• Molecular Formular: C18H13NO6
• Molecular Mass: 339.29892
• Monoisotopic Mass: 339.07428714
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H13NO6/c1-24-13-5-6-15-11(8-13)9-14(18(23)25-15)16(20)19-12-4-2-3-10(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
• InChIKey: RYZNKSQDEIFVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxy-2-oxo-2H-chromene-3-amido)benzoic acid
• IUPAC Traditional name: 3-(6-methoxy-2-oxochromene-3-amido)benzoic acid

Database IDs

• PubChem SID: 164246534
• PubChem CID: 751740

CALCULATED PROPERTIES

• Acid pKa: 3.918452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71690124
• LogD (pH = 7.4): -0.89914495
• Log P: 2.3048162
• Molar Refractivity: 89.6196 cm^3
• Polarizability: 33.23769 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds