12,14-dioxa-3,5,8-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

• ChemBase ID: 193279
• Molecular Formular: C11H7N3O3
• Molecular Mass: 229.19158
• Monoisotopic Mass: 229.0487411
• SMILES: c12c(c3c([nH]1)cc1c(c3)OCO1)nc[nH]c2=O
• Canonical SMILES: O=c1[nH]cnc2c1[nH]c1c2cc2c(c1)OCO2
• InChI: InChI=1S/C11H7N3O3/c15-11-10-9(12-3-13-11)5-1-7-8(17-4-16-7)2-6(5)14-10/h1-3,14H,4H2,(H,12,13,15)
• InChIKey: LTUAHXCRTHWMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,14-dioxa-3,5,8-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
• IUPAC Traditional name: 12,14-dioxa-3,5,8-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one

Database IDs

• PubChem SID: 164249189
• PubChem CID: 906494

CALCULATED PROPERTIES

• Acid pKa: 9.991778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36641362
• LogD (pH = 7.4): 0.36577046
• Log P: 0.36673838
• Molar Refractivity: 59.6303 cm^3
• Polarizability: 22.686058 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds