Geometry & MOs

Info

ID:	136912
PubChem CID:	52121713
Reduced:	O2N4C25H39 (1)
Stoich.:	A2B4C25D39 (1)
Weight, g/mol:	487.294725
ΔH_f, kcal/mol:	-55.98
Dipole, Da:	10.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.062194
Charge, e:	0

Chem-info

IUPAC name:

[1-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NN=C(O2)C[NH+]3CCC(CC3)C(=O)N(CC(C)C)CC(C)C)C

DOS

IR

Vibrations