Geometry & MOs

Info

ID:	173902
PubChem CID:	75696452
Reduced:	ON5C25H34 (1)
Stoich.:	AB5C25D34 (1)
Weight, g/mol:	473.302885
ΔH_f, kcal/mol:	66.0
Dipole, Da:	7.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754826
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-methyl-5-propan-2-yl-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

CC1=CC(C(CC1CC2=NN=C(O2)C3=CC=CC=C3)C(C)C)C[NH2+]CCC4=CN=CN4

DOS

IR

Vibrations