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

• ChemBase ID: 179777
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: C(=O)(N/N=C/c1cc(c(cc1)O)O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N/N=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C13H11N3O3/c17-11-2-1-9(7-12(11)18)8-15-16-13(19)10-3-5-14-6-4-10/h1-8,17-18H,(H,16,19)/b15-8+
• InChIKey: FDFDWHTXHDGTDI-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(3,4-dihydroxyphenyl)methylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-[(1E)-(3,4-dihydroxyphenyl)methylidene]pyridine-4-carbohydrazide
• Synonyms: Protozide

Database IDs

• PubChem SID: 164235687
• PubChem CID: 5896706

CALCULATED PROPERTIES

• Acid pKa: 8.917956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1368285
• LogD (pH = 7.4): 1.1255398
• Log P: 1.1383317
• Molar Refractivity: 70.0404 cm^3
• Polarizability: 25.65855 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Inhibitor of mycolic acid synthesis and disruption of the cell wall in susceptible organisms; Interferes with several bacterial Enzyme systems

Product Information

• Application(s): Antiseptic; Tuberculostatic