4-(furan-2-amido)-3-methylbenzoic acid

• ChemBase ID: 312084
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)C)c1occc1
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C13H11NO4/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: CZJAOOFHZPRODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-amido)-3-methylbenzoic acid
• IUPAC Traditional name: 4-(furan-2-amido)-3-methylbenzoic acid
• Synonyms: 4-(2-furoylamino)-3-methylbenzoic acid

Database IDs

• CAS Number: 435288-00-9
• MDL Number: MFCD07357963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9328622
• LogD (pH = 7.4): -0.76868504
• Log P: 2.2963815
• Molar Refractivity: 66.2798 cm^3
• Polarizability: 23.95517 Å^3
• Polar Surface Area: 79.54 Å^2