Geometry & MOs

Info

ID:	136910
PubChem CID:	52121711
Reduced:	O2N4C23H35 (1)
Stoich.:	A2B4C23D35 (1)
Weight, g/mol:	398.268176
ΔH_f, kcal/mol:	-43.81
Dipole, Da:	10.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056306
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-1-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethylpiperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCCCN(CC)C(=O)C1CC[NH+](CC1)CC2=NN=C(O2)C3=CC(=C(C=C3)C)C

DOS

IR

Vibrations