Geometry & MOs

Info

ID:	137379
PubChem CID:	52201548
Reduced:	O3N4C19H29 (1)
Stoich.:	A3B4C19D29 (1)
Weight, g/mol:	360.216141
ΔH_f, kcal/mol:	-22.3
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074885
Charge, e:	0

Chem-info

IUPAC name:

5-[(1R)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-ethyl-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)[C@@H](C)N2CC[NH+](CC2)CC3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations