11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61250
• Molecular Formular: C8H5N5O2
• Molecular Mass: 203.1576
• Monoisotopic Mass: 203.04432443
• SMILES: n1ccc2n1c1c(nn2)c(=O)n(cc1)O
• Canonical SMILES: On1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C8H5N5O2/c14-8-7-5(2-4-12(8)15)13-6(10-11-7)1-3-9-13/h1-4,15H
• InChIKey: YIUDMJODNYMNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-hydroxy-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-hydroxypyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one; 7-Hydroxypyrazolo[5,1-c]pyrido[4,3-e][1,2,4]-triazin-6(7H)-one

Database IDs

• MDL Number: MFCD15203740
• PubChem SID: 162026991
• PubChem CID: 45588708

CALCULATED PROPERTIES

• Acid pKa: 6.263716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74186796
• LogD (pH = 7.4): -1.8157619
• Log P: -0.6731437
• Molar Refractivity: 62.2848 cm^3
• Polarizability: 17.919847 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