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

• ChemBase ID: 60966
• Molecular Formular: C8H5N5O2
• Molecular Mass: 203.1576
• Monoisotopic Mass: 203.04432443
• SMILES: c12c(n3c(ncn3)nc2)ccn(c1=O)O
• Canonical SMILES: On1ccc2c(c1=O)cnc1n2ncn1
• InChI: InChI=1S/C8H5N5O2/c14-7-5-3-9-8-10-4-11-13(8)6(5)1-2-12(7)15/h1-4,15H
• InChIKey: JTPCHKKHIZHTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103574
• PubChem SID: 162026707
• PubChem CID: 56760855

CALCULATED PROPERTIES

• Acid pKa: 6.6531916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5490117
• LogD (pH = 7.4): -1.3279452
• Log P: -0.5196441
• Molar Refractivity: 62.6248 cm^3
• Polarizability: 17.918734 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false