6-hydroxy-6H,7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-3-olate

• ChemBase ID: 74115
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1(c2c(c3no[n+](c3cc2)[O-])c2c1CCCC2)O
• Canonical SMILES: On1c2CCCCc2c2c1ccc1c2no[n+]1[O-]
• InChI: InChI=1S/C12H11N3O3/c16-14-8-4-2-1-3-7(8)11-9(14)5-6-10-12(11)13-18-15(10)17/h5-6,16H,1-4H2
• InChIKey: IAQHHOVURYLXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-6H,7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-3-olate
• IUPAC Traditional name: 6-hydroxy-7H,8H,9H,10H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-3-olate
• Synonyms: 6-Hydroxy-7,8,9,10-tetrahydroindolo[3,2-e]benzofurazan-3-oxide

Database IDs

• CAS Number: 164356-03-0
• MDL Number: MFCD00168578
• PubChem SID: 162039034
• PubChem CID: 54689224

CALCULATED PROPERTIES

• Acid pKa: 13.503245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2848
• LogD (pH = 7.4): 1.2847997
• Log P: 1.2848
• Molar Refractivity: 87.2107 cm^3
• Polarizability: 25.75514 Å^3
• Polar Surface Area: 76.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

• Storage Warning: Irritant