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

• ChemBase ID: 5732
• Molecular Formular: C13H9Br2NO2
• Molecular Mass: 371.02406
• Monoisotopic Mass: 368.90000253
• SMILES: c1c(Br)c(O)c(Br)cc1NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)
• InChIKey: HKODPZBPODONGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444575; 160969159
• PubChem CID: 1184681

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7191625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2738147
• LogD (pH = 7.4): 3.551777
• Log P: 4.2990704
• Molar Refractivity: 78.818 cm^3
• Polarizability: 29.312634 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.94
• LOG S: -4.67
• Solubility (Water): 7.95e-03 g/l

DETAILS

DrugBank - DB08104

Drug information: experimental