Geometry & MOs

Info

ID:	300486
PubChem CID:	121338217
Reduced:	BrN2O2H5C6 (1)
Stoich.:	AB2C2D5E6 (1)
Weight, g/mol:	474.170117
ΔH_f, kcal/mol:	-43.44
Dipole, Da:	4.88
IP(EA), eV:	-8.92(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=NC(=C1N)OC=O)Br

DOS

IR

Vibrations