16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-3,4-dione

• ChemBase ID: 186348
• Molecular Formular: C14H7NO3
• Molecular Mass: 237.21028
• Monoisotopic Mass: 237.04259309
• SMILES: c12c3oc4c(c3ccc2NC(=O)C1=O)cccc4
• Canonical SMILES: O=C1Nc2c(C1=O)c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C14H7NO3/c16-12-11-9(15-14(12)17)6-5-8-7-3-1-2-4-10(7)18-13(8)11/h1-6H,(H,15,16,17)
• InChIKey: CRMKDSNAXDPFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-3,4-dione
• IUPAC Traditional name: 16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaene-3,4-dione

Database IDs

• PubChem SID: 164242258
• PubChem CID: 3641098

CALCULATED PROPERTIES

• Acid pKa: 8.85214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7793615
• LogD (pH = 7.4): 2.765239
• Log P: 2.7795448
• Molar Refractivity: 65.6438 cm^3
• Polarizability: 26.436869 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds