Geometry & MOs

Info

ID:	193721
PubChem CID:	78429816
Reduced:	NSF3O4H11C18 (1)
Stoich.:	ABC3D4E11F18 (1)
Weight, g/mol:	388.17918
ΔH_f, kcal/mol:	-274.54
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758524
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3,4-dimethoxyphenyl)ethanimine

Drug info:

PubChemData

Smile

C1C(C(=O)N(C1=O)C2=CC=C(C=C2)C(F)(F)F)SC3=CC=CC=C3C(=O)[O-]

DOS

IR

Vibrations