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

• ChemBase ID: 58996
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1(ccc2[nH]c3c(c2c1)cn[nH]c3=O)OC
• Canonical SMILES: COc1ccc2c(c1)c1cn[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C11H9N3O2/c1-16-6-2-3-9-7(4-6)8-5-12-14-11(15)10(8)13-9/h2-5,13H,1H3,(H,14,15)
• InChIKey: JJFRRONWXDVIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01692760
• PubChem SID: 162063759
• PubChem CID: 215912

CALCULATED PROPERTIES

• Acid pKa: 10.693893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8509108
• LogD (pH = 7.4): 0.8507862
• Log P: 0.85098076
• Molar Refractivity: 59.6047 cm^3
• Polarizability: 22.717813 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false