Geometry & MOs

Info

ID:	69120
PubChem CID:	46519184
Reduced:	OSF3N4H11C15 (1)
Stoich.:	ABC3D4E11F15 (1)
Weight, g/mol:	471.064666
ΔH_f, kcal/mol:	-104.74
Dipole, Da:	3.94
IP(EA), eV:	-9.34(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC(=C1)C#N)SC2=NC=CC(=N2)C(F)(F)F

DOS

IR

Vibrations