4-(5-methylfuran-2-amido)benzoic acid

• ChemBase ID: 311290
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(C(=O)Nc2ccc(C(=O)O)cc2)oc(cc1)C
• Canonical SMILES: O=C(c1ccc(o1)C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-2-7-11(18-8)12(15)14-10-5-3-9(4-6-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: SSPRMENQOZXMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 4-(5-methylfuran-2-amido)benzoic acid
• Synonyms: 4-[(5-methyl-2-furoyl)amino]benzoic acid

Database IDs

• CAS Number: 423731-96-8
• MDL Number: MFCD00298017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61584026
• LogD (pH = 7.4): -1.0847195
• Log P: 1.9825215
• Molar Refractivity: 66.3883 cm^3
• Polarizability: 23.955507 Å^3
• Polar Surface Area: 79.54 Å^2