Geometry & MOs

Info

ID:	138817
PubChem CID:	52430538
Reduced:	OSN2H20C22 (1)
Stoich.:	ABC2D20E22 (1)
Weight, g/mol:	399.196706
ΔH_f, kcal/mol:	40.96
Dipole, Da:	2.44
IP(EA), eV:	-8.5(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](CNC(=O)CC2=CC=CS2)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations