Geometry & MOs

Info

ID:	133765
PubChem CID:	51587604
Reduced:	ON5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	363.20591
ΔH_f, kcal/mol:	79.01
Dipole, Da:	5.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835904
Charge, e:	0

Chem-info

IUPAC name:

5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=NC(=NO2)C3=CC=CC(=C3)C4=NC(=NC=C4)C)C

DOS

IR

Vibrations