15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate

• ChemBase ID: 81956
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: [n+]1(c2c(no1)c1cccc3c1n(c2=O)CCC3)[O-]
• Canonical SMILES: [O-][n+]1onc2c1c(=O)n1CCCc3c1c2ccc3
• InChI: InChI=1S/C12H9N3O3/c16-12-11-9(13-18-15(11)17)8-5-1-3-7-4-2-6-14(12)10(7)8/h1,3,5H,2,4,6H2
• InChIKey: DPHKPCHJPXDGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate
• IUPAC Traditional name: 15-oxo-12-oxa-1,11,13-triazatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-5(16),6,8,10,13-pentaen-13-ium-13-olate
• Synonyms: 8-oxo-5,6-dihydro-4H,8H-[1,2,5]oxadiazolo[3,4-c]pyrido[3,2,1-ij]quinolin-9-ium-9-olate

Database IDs

• MDL Number: MFCD00276834
• PubChem SID: 162069075
• PubChem CID: 2777964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5926
• LogD (pH = 7.4): 0.5926
• Log P: 0.5926
• Molar Refractivity: 84.6232 cm^3
• Polarizability: 24.017254 Å^3
• Polar Surface Area: 71.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true