Geometry & MOs

Info

ID:	41590
PubChem CID:	8146412
Reduced:	SCl2O2N4C17H20 (1)
Stoich.:	AB2C2D4E17F20 (1)
Weight, g/mol:	354.094609
ΔH_f, kcal/mol:	-27.61
Dipole, Da:	10.21
IP(EA), eV:	-8.13(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCCN(C1)CN2C(=S)N=C(N2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations