4-oxa-3,5,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaene

• ChemBase ID: 74011
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: [nH]1c2c(cccc2)c2c1c1nonc1CC2
• Canonical SMILES: o1nc2c(n1)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C12H9N3O/c1-2-4-9-7(3-1)8-5-6-10-12(11(8)13-9)15-16-14-10/h1-4,13H,5-6H2
• InChIKey: CEKVZGMPIHSBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxa-3,5,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaene
• IUPAC Traditional name: 4-oxa-3,5,16-triazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,5,10,12,14-hexaene
• Synonyms: 5,10-Dihydro-4H-1,2,5-oxadiazolo[3 4-a]carbazole

Database IDs

• MDL Number: MFCD00168565
• PubChem SID: 162038930
• PubChem CID: 5403255

CALCULATED PROPERTIES

• Acid pKa: 13.858882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0509627
• LogD (pH = 7.4): 2.0509627
• Log P: 2.0509627
• Molar Refractivity: 60.0132 cm^3
• Polarizability: 24.419685 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216°C

Safety Information

• Storage Warning: Irritant