Geometry & MOs

Info

ID:	136536
PubChem CID:	52058323
Reduced:	FO2N7C23H26 (1)
Stoich.:	AB2C7D23E26 (1)
Weight, g/mol:	474.251658
ΔH_f, kcal/mol:	6.3
Dipole, Da:	4.94
IP(EA), eV:	-8.93(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl 4-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2CCN(CC2)C3=NC=CC=N3)CC4=NC(=NO4)C5=CC=C(C=C5)F

DOS

IR

Vibrations