Geometry & MOs

Info

ID:	136931
PubChem CID:	52123650
Reduced:	ClF2O2N4C22H22 (1)
Stoich.:	AB2C2D4E22F22 (1)
Weight, g/mol:	487.259483
ΔH_f, kcal/mol:	-82.11
Dipole, Da:	10.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.026128
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)NCC2=CC(=C(C=C2)F)Cl)CC3=NN=C(O3)C4=CC=C(C=C4)F

DOS

IR

Vibrations