Geometry & MOs

Info

ID:	41405
PubChem CID:	8145821
Reduced:	ClOSN4C20H22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	400.11246
ΔH_f, kcal/mol:	70.96
Dipole, Da:	6.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795395
Charge, e:	0

Chem-info

IUPAC name:

5-benzyl-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)CC3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations