Geometry & MOs

Info

ID:	63120
PubChem CID:	26744303
Reduced:	O4N5H18C20 (1)
Stoich.:	A4B5C18D20 (1)
Weight, g/mol:	373.18758
ΔH_f, kcal/mol:	72.41
Dipole, Da:	5.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.942961
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](C[NH+]([C@@H]1C2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CC(=CC=C4)C#N)O

DOS

IR

Vibrations