9-oxa-1-azatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene-2,17-dione

• ChemBase ID: 202588
• Molecular Formular: C15H9NO3
• Molecular Mass: 251.23686
• Monoisotopic Mass: 251.05824315
• SMILES: N12C(=O)c3c(OC1c1c(C2=O)cccc1)cccc3
• Canonical SMILES: O=C1c2ccccc2OC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C15H9NO3/c17-13-9-5-1-2-6-10(9)15-16(13)14(18)11-7-3-4-8-12(11)19-15/h1-8,15H
• InChIKey: PGKFQZOTEQAYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene-2,17-dione
• IUPAC Traditional name: 9-oxa-1-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3,5,7,11,13,15-hexaene-2,17-dione

Database IDs

• PubChem SID: 164258498
• PubChem CID: 4350172

CALCULATED PROPERTIES

• Acid pKa: 14.724028
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6382542
• LogD (pH = 7.4): 2.6382542
• Log P: 2.6382542
• Molar Refractivity: 68.0559 cm^3
• Polarizability: 25.514067 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Chane-Ring Isomerism
• Classification: Derivatives & analogs of Natural Compounds