Geometry & MOs

Info

ID:	165153
PubChem CID:	74506326
Reduced:	N3O3C29H38 (1)
Stoich.:	A3B3C29D38 (1)
Weight, g/mol:	379.157029
ΔH_f, kcal/mol:	-59.19
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.181725
Charge, e:	1

Chem-info

IUPAC name:

3-[[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-hydroxypyrrolidin-1-ium-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=CC(=NO2)CC3C[NH2+]CCC3CC(=O)NCC4=CC=CC=C4OC

DOS

IR

Vibrations