Geometry & MOs

Info

ID:	63113
PubChem CID:	26744289
Reduced:	SN4O4C21H29 (1)
Stoich.:	AB4C4D21E29 (1)
Weight, g/mol:	401.169919
ΔH_f, kcal/mol:	-87.67
Dipole, Da:	4.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.977138
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S,4R)-4-hydroxy-2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)S(=O)(=O)N4CCOCC4

DOS

IR

Vibrations