Geometry & MOs

Info

ID:	136915
PubChem CID:	52122210
Reduced:	O2N4C25H31 (1)
Stoich.:	A2B4C25D31 (1)
Weight, g/mol:	428.289974
ΔH_f, kcal/mol:	3.48
Dipole, Da:	8.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.993137
Charge, e:	2

Chem-info

IUPAC name:

N-[2-(4-ethylpiperazin-4-ium-1-yl)ethyl]-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H](CCC1=CC=CC=C1)NC(=O)C2CC[NH+](CC2)CC3=NN=C(O3)C4=CC=CC=C4

DOS

IR

Vibrations