1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}-2-chloroethan-1-one

• ChemBase ID: 76638
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C16H12ClNO/c17-11-16(19)18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-10H,11H2
• InChIKey: KRNSRCBAMKWWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}-2-chloroethan-1-one
• IUPAC Traditional name: 1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl}-2-chloroethanone
• Synonyms: 2-Chloro-1-(5H-dibenzo[b,f]azepin-5-yl)ethan-1-one; 5-(Chloroacetyl)-5H-dibenzo[b,f]azepine

Database IDs

• MDL Number: MFCD03792685
• PubChem SID: 162041542
• PubChem CID: 715774

CALCULATED PROPERTIES

• Acid pKa: 15.461437
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6369197
• LogD (pH = 7.4): 3.6369197
• Log P: 3.6369197
• Molar Refractivity: 77.9645 cm^3
• Polarizability: 29.45996 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant