8-fluoro-3H,4H,5H-pyridazino[4,5-b]indole-4-thione

• ChemBase ID: 254523
• Molecular Formular: C10H6FN3S
• Molecular Mass: 219.2381432
• Monoisotopic Mass: 219.02664643
• SMILES: c12c(c3c([nH]1)ccc(c3)F)cn[nH]c2=S
• Canonical SMILES: Fc1ccc2c(c1)c1cn[nH]c(=S)c1[nH]2
• InChI: InChI=1S/C10H6FN3S/c11-5-1-2-8-6(3-5)7-4-12-14-10(15)9(7)13-8/h1-4,13H,(H,14,15)
• InChIKey: OPFRWXOSTFUEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3H,4H,5H-pyridazino[4,5-b]indole-4-thione
• IUPAC Traditional name: 8-fluoro-3H,5H-pyridazino[4,5-b]indole-4-thione
• Synonyms: 8-fluoro-3,5-dihydro-4H-pyridazino[4,5-b]indole-4-thione

Database IDs

• MDL Number: MFCD09863291
• PubChem SID: 164310433
• PubChem CID: 25524389

CALCULATED PROPERTIES

• Acid pKa: 11.941886
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0412223
• LogD (pH = 7.4): 2.0412126
• Log P: 2.0412235
• Molar Refractivity: 61.3488 cm^3
• Polarizability: 23.224874 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%