Geometry & MOs

Info

ID:	136928
PubChem CID:	52123298
Reduced:	O2N5C28H37 (1)
Stoich.:	A2B5C28D37 (1)
Weight, g/mol:	447.139935
ΔH_f, kcal/mol:	103.59
Dipole, Da:	56.55
IP(EA), eV:	-3.87(-2.71)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(O2)C[NH+]3CCC(CC3)C(=O)NCCC[NH+]4CCC5=CC=CC=C5C4

DOS

IR

Vibrations