2-(2-methylfuran-3-amido)benzoic acid

• ChemBase ID: 311298
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)Nc2c(C(=O)O)cccc2)c(occ1)C
• Canonical SMILES: OC(=O)c1ccccc1NC(=O)c1ccoc1C
• InChI: InChI=1S/C13H11NO4/c1-8-9(6-7-18-8)12(15)14-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: MDRZZFBPVFJTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylfuran-3-amido)benzoic acid
• IUPAC Traditional name: 2-(2-methylfuran-3-amido)benzoic acid
• Synonyms: 2-[(2-methyl-3-furoyl)amino]benzoic acid

Database IDs

• CAS Number: 29550-94-5
• MDL Number: MFCD00442796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7699533
• LogD (pH = 7.4): -0.64699143
• Log P: 2.7125204
• Molar Refractivity: 66.5108 cm^3
• Polarizability: 23.955526 Å^3
• Polar Surface Area: 79.54 Å^2