Geometry & MOs

Info

ID:	136929
PubChem CID:	52123648
Reduced:	ClF2O2N4C22H22 (1)
Stoich.:	AB2C2D4E22F22 (1)
Weight, g/mol:	446.13211
ΔH_f, kcal/mol:	-83.59
Dipole, Da:	7.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.010967
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations