2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-7-one

• ChemBase ID: 270366
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: N12c3c(CNC(=O)C1CCC2)cccn3
• Canonical SMILES: O=C1NCc2c(N3C1CCC3)nccc2
• InChI: InChI=1S/C11H13N3O/c15-11-9-4-2-6-14(9)10-8(7-13-11)3-1-5-12-10/h1,3,5,9H,2,4,6-7H2,(H,13,15)
• InChIKey: OMPHOCRXKJDUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,14-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),11,13-trien-7-one
• IUPAC Traditional name: 2,8,14-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),11,13-trien-7-one
• Synonyms: 2,8,14-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-7-one

Database IDs

• MDL Number: MFCD17480376
• PubChem SID: 164326276
• PubChem CID: 50990320

CALCULATED PROPERTIES

• Acid pKa: 13.699568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.111755185
• LogD (pH = 7.4): 0.70346063
• Log P: 0.7217726
• Molar Refractivity: 57.2876 cm^3
• Polarizability: 21.372854 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.142

Product Information

• Purity: 95%