5H,6H,11H-benzo[a]carbazole

• ChemBase ID: 120055
• Molecular Formular: C16H13N
• Molecular Mass: 219.28112
• Monoisotopic Mass: 219.10479942
• SMILES: c12c(c3c([nH]1)cccc3)CCc1c2cccc1
• Canonical SMILES: c1ccc2c(c1)CCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C16H13N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-8,17H,9-10H2
• InChIKey: UPUQYBJFFYMNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,11H-benzo[a]carbazole
• IUPAC Traditional name: 5H,6H,11H-benzo[a]carbazole
• Synonyms: 6,11-dihydro-5H-benzo[a]carbazole

Database IDs

• PubChem SID: 162214408
• PubChem CID: 297591

CALCULATED PROPERTIES

• Acid pKa: 15.9474745
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.202351
• LogD (pH = 7.4): 4.202351
• Log P: 4.202351
• Molar Refractivity: 70.4384 cm^3
• Polarizability: 29.547 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true