Geometry & MOs

Info

ID:

41425

PubChem CID:

8145859

Reduced:

ClOSN5C20H23 (1)

Stoich.:

ABCD5E20F23 (1)

Weight, g/mol:

379.153693

ΔHf, kcal/mol:

63.81

Dipole, Da:

2.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.071300

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations