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

• ChemBase ID: 253930
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: c12c(c3c([nH]1)cccc3)cn[nH]c2=O
• Canonical SMILES: O=c1[nH]ncc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C10H7N3O/c14-10-9-7(5-11-13-10)6-3-1-2-4-8(6)12-9/h1-5,12H,(H,13,14)
• InChIKey: PPZLFMXDTOJEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01692755
• PubChem SID: 164309840
• PubChem CID: 211266

CALCULATED PROPERTIES

• Acid pKa: 10.450914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0086477
• LogD (pH = 7.4): 1.0083132
• Log P: 1.0086521
• Molar Refractivity: 53.1415 cm^3
• Polarizability: 20.200563 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%