12-methoxy-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 192387
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c12c(c3c(o1)ccc(c3)OC)nc[nH]c2=O
• Canonical SMILES: COc1ccc2c(c1)c1nc[nH]c(=O)c1o2
• InChI: InChI=1S/C11H8N2O3/c1-15-6-2-3-8-7(4-6)9-10(16-8)11(14)13-5-12-9/h2-5H,1H3,(H,12,13,14)
• InChIKey: FZGFWKPUEPWBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 12-methoxy-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164248297
• PubChem CID: 612264

CALCULATED PROPERTIES

• Acid pKa: 8.926089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6460465
• LogD (pH = 7.4): 0.63494533
• Log P: 0.64619505
• Molar Refractivity: 58.0812 cm^3
• Polarizability: 21.904068 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds