8-oxa-14-azatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene-10,13-dione

• ChemBase ID: 191497
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c12c(oc3c1cccc3)C(=O)CCC(=O)N2
• Canonical SMILES: O=C1CCC(=O)c2c(N1)c1ccccc1o2
• InChI: InChI=1S/C12H9NO3/c14-8-5-6-10(15)13-11-7-3-1-2-4-9(7)16-12(8)11/h1-4H,5-6H2,(H,13,15)
• InChIKey: YXYAMNCREGTQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-14-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene-10,13-dione
• IUPAC Traditional name: 8-oxa-14-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraene-10,13-dione

Database IDs

• PubChem SID: 164247407
• PubChem CID: 594943

CALCULATED PROPERTIES

• Acid pKa: 11.042874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5459355
• LogD (pH = 7.4): 1.5458418
• Log P: 1.5459367
• Molar Refractivity: 58.292 cm^3
• Polarizability: 22.60491 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds