Geometry & MOs

Info

ID:	63083
PubChem CID:	26744215
Reduced:	SO3N4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	282.181767
ΔH_f, kcal/mol:	-54.12
Dipole, Da:	5.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.976040
Charge, e:	1

Chem-info

IUPAC name:

(3R,5S)-1-(oxan-4-yl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-ium-3-ol

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)S(=O)(=O)N4CCCC4

DOS

IR

Vibrations