8-methoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 121356
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c(n(c3c1cc(cc3)OC)C)c(=O)[nH]nc2
• Canonical SMILES: COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C
• InChI: InChI=1S/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)
• InChIKey: SUCRXNHSPRVXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-5-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-5-methyl-3H-pyridazino[4,5-b]indol-4-one
• Synonyms: 8-methoxy-5-methyl-3H-pyridazino[4,5-b]indol-4(5H)-one

Database IDs

• PubChem SID: 162215709
• PubChem CID: 3769532

CALCULATED PROPERTIES

• Acid pKa: 12.121574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0746566
• LogD (pH = 7.4): 1.0746496
• Log P: 1.0746568
• Molar Refractivity: 64.5014 cm^3
• Polarizability: 24.47772 Å^3
• Polar Surface Area: 55.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true