2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

• ChemBase ID: 5334
• Molecular Formular: C13H7Br2Cl2NO2
• Molecular Mass: 439.91418
• Monoisotopic Mass: 436.82205783
• SMILES: c1c(Br)c(O)c(Br)cc1NC(=O)c1cc(Cl)ccc1Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Nc1cc(Br)c(c(c1)Br)O)Cl
• InChI: InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)
• InChIKey: IFLWCZRMFPKYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
• IUPAC Traditional name: 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
• Synonyms: 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

Database IDs

• PubChem SID: 99444165; 160968763
• PubChem CID: 5119267

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.716593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.481759
• LogD (pH = 7.4): 4.7578197
• Log P: 5.5071597
• Molar Refractivity: 88.4276 cm^3
• Polarizability: 33.30699 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.96
• LOG S: -5.66
• Solubility (Water): 9.62e-04 g/l

DETAILS

DrugBank - DB07694

Drug information: experimental