9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,10-dione

• ChemBase ID: 286933
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: O=c1[nH]c2ccccc2c(=O)c2c1cccc2
• Canonical SMILES: O=c1c2ccccc2[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H9NO2/c16-13-9-5-1-2-6-10(9)14(17)15-12-8-4-3-7-11(12)13/h1-8H,(H,15,17)
• InChIKey: USJALFVAJSYMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2,10-dione
• IUPAC Traditional name: 9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-2,10-dione
• Synonyms: 5H-Dibenzo[b,e]azepine-6,11-dione

Database IDs

• CAS Number: 1143-50-6
• PubChem SID: 180672464
• PubChem CID: 70836

CALCULATED PROPERTIES

• Acid pKa: 10.086531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2012272
• LogD (pH = 7.4): 3.2003894
• Log P: 3.201238
• Molar Refractivity: 66.109 cm^3
• Polarizability: 24.26027 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%