(12,13,14,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 166856
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c12c(Nc3c(CC1=O)cccc3)cccc2
• Canonical SMILES: O=C1Cc2ccccc2Nc2c1cccc2
• InChI: InChI=1S/C14H11NO/c16-14-9-10-5-1-3-7-12(10)15-13-8-4-2-6-11(13)14/h1-8,15H,9H2
• InChIKey: VSZGCLXGCOECAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12,13,14,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: (12,13,14,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: 5,11-Dihydro-10H-dibenz[b,f]azepin-10-one-d4; Dibenzazepinone-d4

Database IDs

• CAS Number: 1189706-86-2
• PubChem SID: 162260989
• PubChem CID: 45038941

CALCULATED PROPERTIES

• Acid pKa: 14.626055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.131913
• LogD (pH = 7.4): 4.131913
• Log P: 4.131913
• Molar Refractivity: 63.6109 cm^3
• Polarizability: 24.09803 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethanol
• Apperance: Yellow Solid