Geometry & MOs

Info

ID:	40891
PubChem CID:	8144911
Reduced:	ON5H11C12 (1)
Stoich.:	AB5C11D12 (1)
Weight, g/mol:	407.157543
ΔH_f, kcal/mol:	89.65
Dipole, Da:	3.58
IP(EA), eV:	-9.13(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/C=N\NC(=O)C2=NC=NN2

DOS

IR

Vibrations