azocine

• ChemBase ID: 126007
• Molecular Formular: C7H7N
• Molecular Mass: 105.13718
• Monoisotopic Mass: 105.05784923
• SMILES: N1=CC=CC=CC=C1
• Canonical SMILES: C1=CC=CC=NC=C1
• InChI: InChI=1S/C7H7N/c1-2-4-6-8-7-5-3-1/h1-7H
• InChIKey: XXRGLCKZBCIEKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azocine
• IUPAC Traditional name: azocine
• Synonyms: Azacyclooctatetraene; Azocine

Database IDs

• CAS Number: 292-65-9
• PubChem SID: 162220350
• PubChem CID: 6451481
• Chemspider ID: 4953946
• Wikipedia Title: Azocine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7629858
• LogD (pH = 7.4): -0.026364956
• Log P: 1.0629654
• Molar Refractivity: 37.6734 cm^3
• Polarizability: 12.933138 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true