5-bromo-2-hydroxy-N-(3,4,5-trichloropyridin-2-yl)benzamide

• ChemBase ID: 84102
• Molecular Formular: C12H6BrCl3N2O2
• Molecular Mass: 396.45124
• Monoisotopic Mass: 393.86782248
• SMILES: N(c1ncc(c(c1Cl)Cl)Cl)C(=O)c1cc(ccc1O)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)Nc1ncc(c(c1Cl)Cl)Cl)O
• InChI: InChI=1S/C12H6BrCl3N2O2/c13-5-1-2-8(19)6(3-5)12(20)18-11-10(16)9(15)7(14)4-17-11/h1-4,19H,(H,17,18,20)
• InChIKey: KCLSGWDERFOUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydroxy-N-(3,4,5-trichloropyridin-2-yl)benzamide
• IUPAC Traditional name: 5-bromo-2-hydroxy-N-(3,4,5-trichloropyridin-2-yl)benzamide
• Synonyms: 5-bromo-2-hydroxy-N-(3,4,5-trichloropyridin-2-yl)benzamide

Database IDs

• MDL Number: MFCD01935665
• PubChem SID: 162071218
• PubChem CID: 2781451

CALCULATED PROPERTIES

• Acid pKa: 7.372289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7135415
• LogD (pH = 7.4): 4.4047246
• Log P: 4.719237
• Molar Refractivity: 83.7662 cm^3
• Polarizability: 31.512403 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true