Geometry & MOs

Info

ID:	63119
PubChem CID:	26744302
Reduced:	SN3O4C18H29 (1)
Stoich.:	AB3C4D18E29 (1)
Weight, g/mol:	392.135879
ΔH_f, kcal/mol:	-174.69
Dipole, Da:	5.43
IP(EA), eV:	-9.17(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[[(2S,4R)-4-hydroxy-2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)C2=CC(=CN2C)S(=O)(=O)N3CCOCC3

DOS

IR

Vibrations