Geometry & MOs

Info

ID:	195959
PubChem CID:	78754087
Reduced:	OF2N2C18H18 (1)
Stoich.:	AB2C2D18E18 (1)
Weight, g/mol:	338.153838
ΔH_f, kcal/mol:	-89.63
Dipole, Da:	2.03
IP(EA), eV:	-8.75(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile

Drug info:

PubChemData

Smile

CC(C1=C(C=C(C=C1)F)F)NCC(=O)N2CCC3=CC=CC=C32

DOS

IR

Vibrations