8-acetyl-6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate

• ChemBase ID: 73629
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: o1[n+](c2c(n1)c1c(n(c(c1C(=O)C)C)O)cc2)[O-]
• Canonical SMILES: CC(=O)c1c(C)n(c2c1c1no[n+](c1cc2)[O-])O
• InChI: InChI=1S/C11H9N3O4/c1-5-9(6(2)15)10-7(13(5)16)3-4-8-11(10)12-18-14(8)17/h3-4,16H,1-2H3
• InChIKey: WPISVEXGLGPXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• IUPAC Traditional name: 8-acetyl-6-hydroxy-7-methyl-[1,2,5]oxadiazolo[3,4-e]indol-3-ium-3-olate
• Synonyms: 8-Acetyl-6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[4,3-e]indol-3-ium-3-olate; 8-Acetyl-6-hydroxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole 3-oxide 95+%

Database IDs

• MDL Number: MFCD00168581
• PubChem SID: 162038548
• PubChem CID: 54689225

CALCULATED PROPERTIES

• Acid pKa: 11.588394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23480035
• LogD (pH = 7.4): -0.234828
• Log P: -0.2348
• Molar Refractivity: 85.2495 cm^3
• Polarizability: 24.804789 Å^3
• Polar Surface Area: 93.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant