Geometry & MOs

Info

ID:	63116
PubChem CID:	26744299
Reduced:	SN3O4C18H29 (1)
Stoich.:	AB3C4D18E29 (1)
Weight, g/mol:	401.101658
ΔH_f, kcal/mol:	-167.94
Dipole, Da:	5.0
IP(EA), eV:	-9.25(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

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