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

• ChemBase ID: 5092
• Molecular Formular: C13H9Br2N3O3
• Molecular Mass: 415.03686
• Monoisotopic Mass: 412.90106516
• SMILES: c1ccncc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
• InChIKey: PYVJEAZDEZTGIS-UBKPWBPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
• IUPAC Traditional name: N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
• Synonyms: N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

Database IDs

• PubChem SID: 99443916; 160968522
• PubChem CID: 6248837

CALCULATED PROPERTIES

JChem

• Log P: 2.675837
• Molar Refractivity: 85.286 cm^3
• Polarizability: 31.63485 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.4418015
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6250422
• LogD (pH = 7.4): 1.6017287

ALOGPS 2.1

• LOG S: -3.73
• Solubility (Water): 7.70e-02 g/l
• Log P: 3.42

DETAILS

DrugBank - DB07445

Drug information: experimental