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

• ChemBase ID: 311871
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)Nc2cc(C(=O)O)ccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-11(5-6-18-8)12(15)14-10-4-2-3-9(7-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: ROJXTCDVXKNYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 298686-55-2
• MDL Number: MFCD01926027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4746562
• LogD (pH = 7.4): -1.1414135
• Log P: 2.0625203
• Molar Refractivity: 66.5108 cm^3
• Polarizability: 23.953773 Å^3
• Polar Surface Area: 79.54 Å^2