2,8,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-7-one

• ChemBase ID: 62237
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: N12c3c(NC(=O)C1CCC2)cccn3
• Canonical SMILES: O=C1Nc2cccnc2N2C1CCC2
• InChI: InChI=1S/C10H11N3O/c14-10-8-4-2-6-13(8)9-7(12-10)3-1-5-11-9/h1,3,5,8H,2,4,6H2,(H,12,14)
• InChIKey: PGPPFIDIJMNDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-7-one
• IUPAC Traditional name: 2,8,13-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-7-one
• Synonyms: 6a,7,8,9-Tetrahydro-5H-pyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6-one

Database IDs

• MDL Number: MFCD04124193
• PubChem SID: 162027976
• PubChem CID: 2766187

CALCULATED PROPERTIES

• Acid pKa: 11.872023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65315324
• LogD (pH = 7.4): 1.0074875
• Log P: 1.0148679
• Molar Refractivity: 54.2334 cm^3
• Polarizability: 19.53008 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false