Geometry & MOs

Info

ID:	40903
PubChem CID:	8144933
Reduced:	SN3O5C19H25 (1)
Stoich.:	AB3C5D19E25 (1)
Weight, g/mol:	409.136808
ΔH_f, kcal/mol:	-139.95
Dipole, Da:	8.27
IP(EA), eV:	-8.49(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)OC(=N2)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations