3-benzamido-5-bromo-1-benzofuran-2-carboxylic acid

• ChemBase ID: 193610
• Molecular Formular: C16H10BrNO4
• Molecular Mass: 360.1589
• Monoisotopic Mass: 358.97931981
• SMILES: c1(c(c2c(o1)ccc(c2)Br)NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(NC(=O)c1ccccc1)c(o2)C(=O)O
• InChI: InChI=1S/C16H10BrNO4/c17-10-6-7-12-11(8-10)13(14(22-12)16(20)21)18-15(19)9-4-2-1-3-5-9/h1-8H,(H,18,19)(H,20,21)
• InChIKey: NSWHQWACCSCVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzamido-5-bromo-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-benzamido-5-bromo-1-benzofuran-2-carboxylic acid

Database IDs

• PubChem SID: 164249520
• PubChem CID: 1796241

CALCULATED PROPERTIES

• Acid pKa: 3.3176312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.055131
• LogD (pH = 7.4): 0.7723067
• Log P: 4.2205906
• Molar Refractivity: 85.1891 cm^3
• Polarizability: 32.45914 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds