12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 192665
• Molecular Formular: C16H8BrNO3
• Molecular Mass: 342.14362
• Monoisotopic Mass: 340.96875512
• SMILES: c12c(nc(oc1=O)c1ccccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1nc(oc(=O)c1o2)c1ccccc1
• InChI: InChI=1S/C16H8BrNO3/c17-10-6-7-12-11(8-10)13-14(20-12)16(19)21-15(18-13)9-4-2-1-3-5-9/h1-8H
• InChIKey: DGZRFIKZLWVRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 12-bromo-4-phenyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

Database IDs

• PubChem SID: 164248575
• PubChem CID: 4367685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.204653
• LogD (pH = 7.4): 4.204653
• Log P: 4.204653
• Molar Refractivity: 82.452 cm^3
• Polarizability: 31.442776 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds