3-benzazocine

• ChemBase ID: 126070
• Molecular Formular: C11H9N
• Molecular Mass: 155.19586
• Monoisotopic Mass: 155.07349929
• SMILES: c1cccc2C=CN=CC=Cc12
• Canonical SMILES: C1=NC=Cc2c(C=C1)cccc2
• InChI: InChI=1S/C11H9N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h1-9H/b6-3?,8-3?,9-7?,10-6-,11-7?,12-8?,12-9?
• InChIKey: DMGLUDJTJZXMMG-BUTVZYRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzazocine
• IUPAC Traditional name: benzazocine
• Synonyms: Benzoazocine; Benzazocine

Database IDs

• CAS Number: 265-50-9
• PubChem SID: 162220411
• PubChem CID: 23636835
• Chemspider ID: 14453507
• Wikipedia Title: Benzazocine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.04176217
• LogD (pH = 7.4): 1.7745675
• Log P: 2.348375
• Molar Refractivity: 52.491 cm^3
• Polarizability: 19.265652 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true