Geometry & MOs

Info

ID:	41419
PubChem CID:	8145850
Reduced:	ClSN5C20H23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	351.122393
ΔH_f, kcal/mol:	108.84
Dipole, Da:	10.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128311
Charge, e:	1

Chem-info

IUPAC name:

1-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations