Geometry & MOs

Info

ID:	328331
PubChem CID:	126700731
Reduced:	SF3O4N8H25C26 (1)
Stoich.:	AB3C4D8E25F26 (1)
Weight, g/mol:	405.99868
ΔH_f, kcal/mol:	-148.2
Dipole, Da:	8.64
IP(EA), eV:	-9.13(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2-(4-methylsulfonylphenyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CN=C(C=C1)CNC2=NC3=CN=C(N=C3N(C2=O)[C@H]4CC4C(F)(F)F)C5=C(N=CN=C5OC)C6CC6

DOS

IR

Vibrations