Geometry & MOs

Info

ID:	139815
PubChem CID:	52601537
Reduced:	ClNO2C18H23 (1)
Stoich.:	ABC2D18E23 (1)
Weight, g/mol:	398.268176
ΔH_f, kcal/mol:	-36.33
Dipole, Da:	3.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754561
Charge, e:	0

Chem-info

IUPAC name:

5-[[4-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OCC[NH+](C)C[C@@H](C2=CC=CC=C2Cl)O

DOS

IR

Vibrations