N'-(6-chloropyridazin-3-yl)-2,6-dimethoxybenzohydrazide

• ChemBase ID: 79149
• Molecular Formular: C13H13ClN4O3
• Molecular Mass: 308.72032
• Monoisotopic Mass: 308.06761798
• SMILES: n1nc(ccc1NNC(=O)c1c(cccc1OC)OC)Cl
• Canonical SMILES: COc1cccc(c1C(=O)NNc1ccc(nn1)Cl)OC
• InChI: InChI=1S/C13H13ClN4O3/c1-20-8-4-3-5-9(21-2)12(8)13(19)18-17-11-7-6-10(14)15-16-11/h3-7H,1-2H3,(H,16,17)(H,18,19)
• InChIKey: LZFTZAIRPWEKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(6-chloropyridazin-3-yl)-2,6-dimethoxybenzohydrazide
• IUPAC Traditional name: N'-(6-chloropyridazin-3-yl)-2,6-dimethoxybenzohydrazide
• Synonyms: N'1-(6-chloropyridazin-3-yl)-2,6-dimethoxybenzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00275178
• PubChem SID: 162043912
• PubChem CID: 5708493

CALCULATED PROPERTIES

• Acid pKa: 11.887048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8319776
• LogD (pH = 7.4): 1.831971
• Log P: 1.8319837
• Molar Refractivity: 81.6294 cm^3
• Polarizability: 29.199545 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true