Geometry & MOs

Info

ID:	136895
PubChem CID:	52120037
Reduced:	FO3N5C26H31 (1)
Stoich.:	AB3C5D26E31 (1)
Weight, g/mol:	421.203979
ΔH_f, kcal/mol:	-48.51
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923829
Charge, e:	1

Chem-info

IUPAC name:

3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN=C(O2)C[NH+]3CCC(CC3)C(=O)N4CCN(CC4)C5=CC=CC=C5F

DOS

IR

Vibrations