Geometry & MOs

Info

ID:

192229

PubChem CID:

78248174

Reduced:

SF3N3O4C22H23 (1)

Stoich.:

AB3C3D4E22F23 (1)

Weight, g/mol:

296.062436

ΔHf, kcal/mol:

-247.65

Dipole, Da:

7.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.825680

Charge, e:

 1

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole

Drug info:

PubChemData

Smile

COC1=C(C=C2C([NH2+]CCC2=C1)C3C(N(C(=S)NC3=O)C4=CC=CC(=C4)C(F)(F)F)O)OC

DOS

IR

Vibrations