2-(2-benzamidobenzamido)benzoic acid

• ChemBase ID: 193299
• Molecular Formular: C21H16N2O4
• Molecular Mass: 360.36274
• Monoisotopic Mass: 360.111007
• SMILES: C(=O)(c1c(NC(=O)c2ccccc2)cccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ccccc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C21H16N2O4/c24-19(14-8-2-1-3-9-14)22-17-12-6-4-10-15(17)20(25)23-18-13-7-5-11-16(18)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: QNNOKAUNPFYKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzamidobenzamido)benzoic acid
• IUPAC Traditional name: 2-(2-benzamidobenzamido)benzoic acid

Database IDs

• PubChem SID: 164249209
• PubChem CID: 1215342

CALCULATED PROPERTIES

• Acid pKa: 3.5511482
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.522144
• LogD (pH = 7.4): 1.1047854
• Log P: 4.464598
• Molar Refractivity: 104.3812 cm^3
• Polarizability: 37.873604 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds