2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase ID: 71701
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1ccc2c(c1)[nH]c(=O)c1c([nH]2)cccc1
• Canonical SMILES: O=c1[nH]c2ccccc2[nH]c2c1cccc2
• InChI: InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16)
• InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC Traditional name: 2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• Synonyms: 5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

Database IDs

• PubChem SID: 162103920
• PubChem CID: 201327

CALCULATED PROPERTIES

• Acid pKa: 11.820882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8318105
• LogD (pH = 7.4): 3.831795
• Log P: 3.8318105
• Molar Refractivity: 64.0197 cm^3
• Polarizability: 23.345932 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT