4-azido-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 83772
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n12c(=O)cc(c3cccc(c13)CCC2)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C12H10N4O/c13-15-14-10-7-11(17)16-6-2-4-8-3-1-5-9(10)12(8)16/h1,3,5,7H,2,4,6H2
• InChIKey: LRWNORLHUYWPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-azido-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-azido-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

Database IDs

• MDL Number: MFCD00180019
• PubChem SID: 162070889
• PubChem CID: 375223

CALCULATED PROPERTIES

• Acid pKa: 4.4400244
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3784442
• LogD (pH = 7.4): 1.3682612
• Log P: 1.482164
• Molar Refractivity: 64.4905 cm^3
• Polarizability: 23.203022 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true