16-bromo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

• ChemBase ID: 216162
• Molecular Formular: C14H11BrN2O4
• Molecular Mass: 351.15214
• Monoisotopic Mass: 349.99021884
• SMILES: c12c([nH]c(=O)[nH]c1=O)OCC1C2c2c(OC1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)C1C(CO2)COc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H11BrN2O4/c15-7-1-2-9-8(3-7)10-6(4-20-9)5-21-13-11(10)12(18)16-14(19)17-13/h1-3,6,10H,4-5H2,(H2,16,17,18,19)
• InChIKey: GMUWEIQHPNRWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-bromo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
• IUPAC Traditional name: 16-bromo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-2(7),13(18),14,16-tetraene-3,5-dione

Database IDs

• PubChem SID: 164272072
• PubChem CID: 16406605

CALCULATED PROPERTIES

• Acid pKa: 9.002683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2803017
• LogD (pH = 7.4): 1.2698516
• Log P: 1.2804366
• Molar Refractivity: 85.9953 cm^3
• Polarizability: 29.427034 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds