Geometry & MOs

Info

ID:	41585
PubChem CID:	8146401
Reduced:	FSN3O3C17H21 (1)
Stoich.:	ABC3D3E17F21 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-90.77
Dipole, Da:	5.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799610
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3R)-1-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)OC(=N2)C3=CC=CC=C3F

DOS

IR

Vibrations