Geometry & MOs

Info

ID:	41029
PubChem CID:	8145141
Reduced:	SN3O5C19H26 (1)
Stoich.:	AB3C5D19E26 (1)
Weight, g/mol:	343.126243
ΔH_f, kcal/mol:	-129.09
Dipole, Da:	5.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802025
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[5-(prop-2-enylamino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations