Geometry & MOs

Info

ID:	41112
PubChem CID:	8145274
Reduced:	SO2N5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	397.157246
ΔH_f, kcal/mol:	61.63
Dipole, Da:	10.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.868063
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)OC(=N3)C4=CN=CC=C4

DOS

IR

Vibrations