10H-[1,2,5]oxadiazolo[3,4-a]carbazole

• ChemBase ID: 74227
• Molecular Formular: C12H7N3O
• Molecular Mass: 209.20348
• Monoisotopic Mass: 209.05891186
• SMILES: n1c2c(no1)ccc1c2[nH]c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c1ccc3c(c1[nH]2)non3
• InChI: InChI=1S/C12H7N3O/c1-2-4-9-7(3-1)8-5-6-10-12(11(8)13-9)15-16-14-10/h1-6,13H
• InChIKey: RNHDJOFUYJIINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10H-[1,2,5]oxadiazolo[3,4-a]carbazole
• IUPAC Traditional name: 10H-[1,2,5]oxadiazolo[3,4-a]carbazole
• Synonyms: 10H-1,2,5-Oxadiazolo[3,4-a]carbazole

Database IDs

• MDL Number: MFCD00582807
• PubChem SID: 162039146
• PubChem CID: 2737100

CALCULATED PROPERTIES

• Acid pKa: 12.550512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4409084
• LogD (pH = 7.4): 2.4409056
• Log P: 2.4409084
• Molar Refractivity: 59.549 cm^3
• Polarizability: 25.804085 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247°C

Safety Information

• Storage Warning: Irritant