Geometry & MOs

Info

ID:	41611
PubChem CID:	8146547
Reduced:	SN3O5C19H25 (1)
Stoich.:	AB3C5D19E25 (1)
Weight, g/mol:	408.159317
ΔH_f, kcal/mol:	-142.35
Dipole, Da:	5.9
IP(EA), eV:	-8.73(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations