Geometry & MOs

Info

ID:	40918
PubChem CID:	8144955
Reduced:	ClSN3O3C17H21 (1)
Stoich.:	ABC3D3E17F21 (1)
Weight, g/mol:	381.09139
ΔH_f, kcal/mol:	-55.28
Dipole, Da:	6.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814065
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)OC(=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations