2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 60712
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: c12c(n3c(nc1)ccn3)cc[nH]c2=O
• Canonical SMILES: O=c1[nH]ccc2c1cnc1n2ncc1
• InChI: InChI=1S/C9H6N4O/c14-9-6-5-11-8-2-4-12-13(8)7(6)1-3-10-9/h1-5H,(H,10,14)
• InChIKey: UZIKPIHZEPEKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: Pyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD13816222
• PubChem SID: 162026453
• PubChem CID: 10465032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07604286
• LogD (pH = 7.4): -0.07604905
• Log P: -0.07604235
• Molar Refractivity: 61.0289 cm^3
• Polarizability: 18.049568 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.158939

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false