Geometry & MOs

Info

ID:	195244
PubChem CID:	78664910
Reduced:	SN3O3H21C22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	400.142794
ΔH_f, kcal/mol:	-45.19
Dipole, Da:	4.41
IP(EA), eV:	-9.18(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(3-chloro-2-methylphenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C(C)OC(=O)C3=C(C4=CC=CC=C4N=C3C)C)C

DOS

IR

Vibrations