11-amino-2,3,7,11-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61059
• Molecular Formular: C9H7N5O
• Molecular Mass: 201.18478
• Monoisotopic Mass: 201.06505987
• SMILES: c12c(n3c(nc2)ccn3)ccn(c1=O)N
• Canonical SMILES: Nn1ccc2c(c1=O)cnc1n2ncc1
• InChI: InChI=1S/C9H7N5O/c10-13-4-2-7-6(9(13)15)5-11-8-1-3-12-14(7)8/h1-5H,10H2
• InChIKey: AKEOAOKAUGAPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176387
• PubChem SID: 162026800
• PubChem CID: 10679557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3738441
• LogD (pH = 7.4): -0.37253475
• Log P: -0.37251803
• Molar Refractivity: 65.513 cm^3
• Polarizability: 19.482698 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false