7,8-dimethoxy-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 121354
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)cn[nH]c2=O
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2cn[nH]c1=O
• InChI: InChI=1S/C12H11N3O3/c1-17-9-3-6-7-5-13-15-12(16)11(7)14-8(6)4-10(9)18-2/h3-5,14H,1-2H3,(H,15,16)
• InChIKey: QFKQBPWFTDLFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3H,5H-pyridazino[4,5-b]indol-4-one
• Synonyms: 7,8-dimethoxy-3H-pyridazino[4,5-b]indol-4(5H)-one

Database IDs

• PubChem SID: 162215707
• PubChem CID: 931785

CALCULATED PROPERTIES

• Acid pKa: 10.678464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69330674
• LogD (pH = 7.4): 0.6931088
• Log P: 0.6933095
• Molar Refractivity: 66.0679 cm^3
• Polarizability: 25.248215 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true