Geometry & MOs

Info

ID:	40511
PubChem CID:	8144254
Reduced:	SO3N4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	412.156912
ΔH_f, kcal/mol:	6.84
Dipole, Da:	7.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792695
Charge, e:	0

Chem-info

IUPAC name:

5-(3,5-dimethoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=CC=C4)OC

DOS

IR

Vibrations