Geometry & MOs

Info

ID:	194964
PubChem CID:	78613606
Reduced:	ClN3O4H18C19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	372.03814
ΔH_f, kcal/mol:	-104.81
Dipole, Da:	2.78
IP(EA), eV:	-9.12(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)N1)NC(=O)CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)OC

DOS

IR

Vibrations