Geometry & MOs

Info

ID:	41024
PubChem CID:	8145134
Reduced:	SN3O3C19H26 (1)
Stoich.:	AB3C3D19E26 (1)
Weight, g/mol:	383.121158
ΔH_f, kcal/mol:	-65.44
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808866
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations