9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

• ChemBase ID: 185276
• Molecular Formular: C15H9NO3
• Molecular Mass: 251.23686
• Monoisotopic Mass: 251.05824315
• SMILES: N12C(OC(=O)c3c2cccc3)c2c(C1=O)cccc2
• Canonical SMILES: O=C1OC2N(c3c1cccc3)C(=O)c1c2cccc1
• InChI: InChI=1S/C15H9NO3/c17-13-9-5-1-2-6-10(9)14-16(13)12-8-4-3-7-11(12)15(18)19-14/h1-8,14H
• InChIKey: WYCKFJSUAHYDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione
• IUPAC Traditional name: 9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

Database IDs

• PubChem SID: 164241186
• PubChem CID: 3774709

CALCULATED PROPERTIES

• Acid pKa: 15.138886
• H Acceptors: 2
• 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: 25.893528 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds