Geometry & MOs

Info

ID:	138111
PubChem CID:	52315372
Reduced:	ClN2O3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	448.258674
ΔH_f, kcal/mol:	-110.49
Dipole, Da:	6.43
IP(EA), eV:	-9.54(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-1-ium-2-yl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC[C@@H](C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](C)OC2=CC=CC=C2Cl

DOS

IR

Vibrations