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

• ChemBase ID: 185414
• Molecular Formular: C14H7NO3
• Molecular Mass: 237.21028
• Monoisotopic Mass: 237.04259309
• SMILES: c12c(NC(=O)C1=O)cc1c(c2)c2c(o1)cccc2
• Canonical SMILES: O=C1C(=O)Nc2c1cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C14H7NO3/c16-13-9-5-8-7-3-1-2-4-11(7)18-12(8)6-10(9)15-14(13)17/h1-6H,(H,15,16,17)
• InChIKey: QTYBUFZPADYYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241324
• PubChem CID: 3336906

CALCULATED PROPERTIES

• Acid pKa: 8.847752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7793596
• LogD (pH = 7.4): 2.7650964
• Log P: 2.7795448
• Molar Refractivity: 65.6438 cm^3
• Polarizability: 26.431486 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