Geometry & MOs

Info

ID:	140000
PubChem CID:	52628376
Reduced:	SO2N4C26H33 (1)
Stoich.:	AB2C4D26E33 (1)
Weight, g/mol:	464.224597
ΔH_f, kcal/mol:	16.73
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.014178
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)C3=CC=CC=C3SCC4=NC(=NO4)C)C

DOS

IR

Vibrations