Geometry & MOs

Info

ID:	136930
PubChem CID:	52123649
Reduced:	ClF2O2N4H21C22 (1)
Stoich.:	AB2C2D4E21F22 (1)
Weight, g/mol:	447.139935
ΔH_f, kcal/mol:	-93.37
Dipole, Da:	3.71
IP(EA), eV:	-9.53(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[(3-chloro-4-fluorophenyl)methyl]-1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)NCC2=C(C=C(C=C2)F)Cl)CC3=NN=C(O3)C4=CC=C(C=C4)F

DOS

IR

Vibrations