Geometry & MOs

Info

ID:	41031
PubChem CID:	8145145
Reduced:	NH4C5 (4)
Stoich.:	AB4C5 (4)
Weight, g/mol:	392.164402
ΔH_f, kcal/mol:	117.14
Dipole, Da:	8.58
IP(EA), eV:	-8.75(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N3C(=CC(=C(C3=N2)C#N)C)NC4=CC=CC=C4

DOS

IR

Vibrations