Geometry & MOs

Info

ID:	79715
PubChem CID:	49830095
Reduced:	FO2N3C23H36 (1)
Stoich.:	AB2C3D23E36 (1)
Weight, g/mol:	415.124015
ΔH_f, kcal/mol:	-90.49
Dipole, Da:	18.8
IP(EA), eV:	-5.83(0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-fluorophenyl)-2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetonitrile

Drug info:

PubChemData

Smile

C1CC(OC1)CNC(=O)C2CC[NH+](CC2)C3CC[NH+](CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations