3-(1-benzofuran-2-amido)benzoic acid

• ChemBase ID: 192389
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: c1(oc2c(c1)cccc2)C(=O)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H11NO4/c18-15(14-9-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(8-12)16(19)20/h1-9H,(H,17,18)(H,19,20)
• InChIKey: NWXFIDVNZLATSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-amido)benzoic acid
• IUPAC Traditional name: 3-(1-benzofuran-2-amido)benzoic acid

Database IDs

• PubChem SID: 164248299
• PubChem CID: 693083

CALCULATED PROPERTIES

• Acid pKa: 3.9179914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2134831
• LogD (pH = 7.4): -0.40236995
• Log P: 2.8018382
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 29.646029 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