10,13-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-11-one

• ChemBase ID: 243943
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1c2c3C(NCC1=O)CCCc3ccc2
• Canonical SMILES: O=C1CNC2c3c(N1)cccc3CCC2
• InChI: InChI=1S/C12H14N2O/c15-11-7-13-9-5-1-3-8-4-2-6-10(14-11)12(8)9/h2,4,6,9,13H,1,3,5,7H2,(H,14,15)
• InChIKey: ABRFGHAQPJMYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-diazatricyclo[7.4.1.0^5,^1^4]tetradeca-5,7,9(14)-trien-11-one
• IUPAC Traditional name: 10,13-diazatricyclo[7.4.1.0^5,^1^4]tetradeca-5,7,9(14)-trien-11-one
• Synonyms: 10,13-diazatricyclo[7.4.1.0^{5,14}]tetradeca-5(14),6,8-trien-11-one

Database IDs

• MDL Number: MFCD23143996
• PubChem SID: 164299853
• PubChem CID: 71757380

CALCULATED PROPERTIES

• Acid pKa: 13.066746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14202774
• LogD (pH = 7.4): 1.282934
• Log P: 1.459427
• Molar Refractivity: 59.7917 cm^3
• Polarizability: 22.558783 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%