2-(5-methylfuran-2-amido)benzoic acid

• ChemBase ID: 311284
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)Nc2c(C(=O)O)cccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-6-7-11(18-8)12(15)14-10-5-3-2-4-9(10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: JWHIXBPRNNMOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(5-methylfuran-2-amido)benzoic acid
• Synonyms: 2-[(5-methyl-2-furoyl)amino]benzoic acid

Database IDs

• CAS Number: 423729-45-7
• MDL Number: MFCD00298104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6855987
• LogD (pH = 7.4): -0.7284562
• Log P: 2.6325214
• Molar Refractivity: 66.3883 cm^3
• Polarizability: 23.957392 Å^3
• Polar Surface Area: 79.54 Å^2