Geometry & MOs

Info

ID:	133764
PubChem CID:	51587075
Reduced:	O2N5C21H24 (1)
Stoich.:	A2B5C21D24 (1)
Weight, g/mol:	364.213735
ΔH_f, kcal/mol:	22.5
Dipole, Da:	6.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.143788
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=NN1C[C@@H](C)C2=CC(=O)[N+]3=C(N2)C(=C(N3)C4=CC=CC=C4OC)C

DOS

IR

Vibrations