Geometry & MOs

Info

ID:	41549
PubChem CID:	8146247
Reduced:	OSN4H16C20 (1)
Stoich.:	ABC4D16E20 (1)
Weight, g/mol:	378.148752
ΔH_f, kcal/mol:	90.94
Dipole, Da:	3.11
IP(EA), eV:	-8.8(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)SC2=CC=CC=C2NC(=O)CN3C4=CC=CC=C4N=N3

DOS

IR

Vibrations