Geometry & MOs

Info

ID:	40906
PubChem CID:	8144938
Reduced:	BrN3H20C23 (1)
Stoich.:	AB3C20D23 (1)
Weight, g/mol:	409.136808
ΔH_f, kcal/mol:	104.55
Dipole, Da:	4.22
IP(EA), eV:	-8.34(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)[C@@H]3CC(=NN3)C4=CC=C(C=C4)Br)C5=CC=CC=C51

DOS

IR

Vibrations