10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-11-one

• ChemBase ID: 243438
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: N1c2c3c(NCC1=O)cccc3ccc2
• Canonical SMILES: O=C1CNc2c3c(N1)cccc3ccc2
• InChI: InChI=1S/C12H10N2O/c15-11-7-13-9-5-1-3-8-4-2-6-10(14-11)12(8)9/h1-6,13H,7H2,(H,14,15)
• InChIKey: SUCPURPRHPKTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,13-diazatricyclo[7.4.1.0^5,^1^4]tetradeca-1,3,5,7,9(14)-pentaen-11-one
• IUPAC Traditional name: 10,13-diazatricyclo[7.4.1.0^5,^1^4]tetradeca-1,3,5,7,9(14)-pentaen-11-one
• Synonyms: 10,13-diazatricyclo[7.4.1.0^{5,14}]tetradeca-1(14),2,4,6,8-pentaen-11-one

Database IDs

• MDL Number: MFCD00158617
• PubChem SID: 164299348
• PubChem CID: 3619167

CALCULATED PROPERTIES

• Acid pKa: 12.732928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3744802
• LogD (pH = 7.4): 1.3745375
• Log P: 1.3745401
• Molar Refractivity: 61.0059 cm^3
• Polarizability: 23.145933 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%