3-benzoyl-6-chloroimidazo[1,2-b]pyridazine

• ChemBase ID: 79051
• Molecular Formular: C13H8ClN3O
• Molecular Mass: 257.67512
• Monoisotopic Mass: 257.03558957
• SMILES: n12c(cnc1ccc(n2)Cl)C(=O)c1ccccc1
• Canonical SMILES: Clc1ccc2n(n1)c(cn2)C(=O)c1ccccc1
• InChI: InChI=1S/C13H8ClN3O/c14-11-6-7-12-15-8-10(17(12)16-11)13(18)9-4-2-1-3-5-9/h1-8H
• InChIKey: DWEXNPGMMTWOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-6-chloroimidazo[1,2-b]pyridazine
• IUPAC Traditional name: 3-benzoyl-6-chloroimidazo[1,2-b]pyridazine
• Synonyms: (6-chloroimidazo[1,2-b]pyridazin-3-yl)(phenyl)methanone

Database IDs

• MDL Number: MFCD00108116
• PubChem SID: 162043814
• PubChem CID: 2774636

CALCULATED PROPERTIES

• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8462474
• LogD (pH = 7.4): 2.8564172
• Log P: 2.8565485
• Molar Refractivity: 80.0927 cm^3
• Polarizability: 25.999561 Å^3