8-oxa-14-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene-12,13-dione

• ChemBase ID: 193855
• Molecular Formular: C14H7NO3
• Molecular Mass: 237.21028
• Monoisotopic Mass: 237.04259309
• SMILES: c12c(NC(=O)C1=O)cc1c(oc3c1cccc3)c2
• Canonical SMILES: O=C1C(=O)Nc2c1cc1oc3c(c1c2)cccc3
• InChI: InChI=1S/C14H7NO3/c16-13-9-6-12-8(5-10(9)15-14(13)17)7-3-1-2-4-11(7)18-12/h1-6H,(H,15,16,17)
• InChIKey: XHPRBKKNNNIORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-14-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaene-12,13-dione
• IUPAC Traditional name: 8-oxa-14-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaene-12,13-dione

Database IDs

• PubChem SID: 164249765
• PubChem CID: 4584703

CALCULATED PROPERTIES

• Acid pKa: 8.9423485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7793958
• LogD (pH = 7.4): 2.7678828
• Log P: 2.7795448
• Molar Refractivity: 65.6438 cm^3
• Polarizability: 26.432234 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