4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

• ChemBase ID: 4604
• Molecular Formular: C14H9Br2ClN2O3
• Molecular Mass: 448.49386
• Monoisotopic Mass: 445.86684384
• SMILES: c1cc(Cl)ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
• InChIKey: ZDMUFSJTENTNDA-NGYBGAFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• IUPAC Traditional name: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• Synonyms: 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

Database IDs

• PubChem SID: 99443421; 160968036
• PubChem CID: 46937038

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4415264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4507575
• LogD (pH = 7.4): 3.4251957
• Log P: 4.497554
• Molar Refractivity: 92.2477 cm^3
• Polarizability: 34.413784 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.0
• LOG S: -4.64
• Solubility (Water): 1.02e-02 g/l

DETAILS

DrugBank - DB06950

Drug information: experimental