5-fluoroisoquinoline

• ChemBase ID: 799702
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: c1cc2c(c(c1)F)ccnc2
• Canonical SMILES: Fc1cccc2c1ccnc2
• InChI: InChI=1S/C9H6FN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: YZPWGDDACXZRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoroisoquinoline
• IUPAC Traditional name: 5-fluoroisoquinoline
• Synonyms: 5-Fluoro-isoquinoline

Database IDs

• CAS Number: 394-66-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.885755
• LogD (pH = 7.4): 1.8877269
• Log P: 1.887752
• Molar Refractivity: 40.5677 cm^3
• Polarizability: 16.59894 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true