Geometry & MOs

Info

ID:	136859
PubChem CID:	52113959
Reduced:	ClNO3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	459.200786
ΔH_f, kcal/mol:	-127.63
Dipole, Da:	2.63
IP(EA), eV:	-9.36(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[(1S)-1-phenylethyl]-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)C1=CC2=C(C=C1)OCC[C@@H]2NC(=O)C)Cl

DOS

IR

Vibrations