Geometry & MOs

Info

ID:	139364
PubChem CID:	52518470
Reduced:	ON3C26H32 (1)
Stoich.:	AB3C26D32 (1)
Weight, g/mol:	451.250478
ΔH_f, kcal/mol:	25.88
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991395
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)CC(=O)N3CCC[C@@H]3[C@H]4CCC[NH+]4CC5=CC=CC=C5

DOS

IR

Vibrations