7,8-dimethoxy-2H,3H,5H-indeno[1,2-c]pyridazin-3-one

• ChemBase ID: 124866
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c12c(cc(=O)[nH]n1)Cc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n[nH]c(=O)c1
• InChI: InChI=1S/C13H12N2O3/c1-17-10-4-7-3-8-5-12(16)14-15-13(8)9(7)6-11(10)18-2/h4-6H,3H2,1-2H3,(H,14,16)
• InChIKey: OMMMFPPVKIEEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2H,3H,5H-indeno[1,2-c]pyridazin-3-one
• IUPAC Traditional name: 7,8-dimethoxy-2H,5H-indeno[1,2-c]pyridazin-3-one
• Synonyms: 7,8-dimethoxy-2H-indeno[1,2-c]pyridazin-3(5H)-one

Database IDs

• PubChem SID: 162219219
• PubChem CID: 10421909

CALCULATED PROPERTIES

• Acid pKa: 10.623068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0452144
• LogD (pH = 7.4): 1.0449872
• Log P: 1.0452174
• Molar Refractivity: 66.6249 cm^3
• Polarizability: 24.816177 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true