9-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 310922
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: c12c3c(CNCc1cccc2)cccc3
• Canonical SMILES: c1ccc2c(c1)c1ccccc1CNC2
• InChI: InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-15-10-12-6-2-4-8-14(12)13/h1-8,15H,9-10H2
• InChIKey: FHYFQRCUSZETDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 6,7-dihydro-5H-dibenzo[c,e]azepine

Database IDs

• CAS Number: 6672-69-1
• MDL Number: MFCD01731347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18271363
• LogD (pH = 7.4): 1.1369532
• Log P: 2.9300473
• Molar Refractivity: 62.9968 cm^3
• Polarizability: 25.950445 Å^3
• Polar Surface Area: 12.03 Å^2