5-acetamido-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 124305
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(c2c(o1)ccc(c2)NC(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-6-9-5-8(13-7(2)14)3-4-10(9)17-11(6)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: LFXBOVUSBCSSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 5-acetamido-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 5-acetamido-3-methylbenzofuran-2-carboxylic acid

Database IDs

• PubChem SID: 162218658
• PubChem CID: 24278920

CALCULATED PROPERTIES

• Acid pKa: 2.9395719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0562363
• LogD (pH = 7.4): -2.020255
• Log P: 1.461085
• Molar Refractivity: 61.937 cm^3
• Polarizability: 23.704641 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true