9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 12815
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: N1Cc2c(Cc3c1cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)Cc1ccccc1CN2
• InChI: InChI=1S/C14H13N/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h1-8,15H,9-10H2
• InChIKey: YSHVGIKWUJCBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 6,11-Dihydro-5H-dibenzo[b,e]azepine

Database IDs

• CAS Number: 449-55-8
• MDL Number: MFCD03723999
• PubChem SID: 160976122
• PubChem CID: 67974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2848282
• LogD (pH = 7.4): 3.288992
• Log P: 3.2890453
• Molar Refractivity: 64.5436 cm^3
• Polarizability: 24.000608 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false