Geometry & MOs

Info

ID:

174860

PubChem CID:

75823375

Reduced:

OSN3C19H24 (1)

Stoich.:

ABC3D19E24 (1)

Weight, g/mol:

388.120978

ΔHf, kcal/mol:

18.69

Dipole, Da:

4.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.963499

Charge, e:

 1

Chem-info

IUPAC name:

2-[(2-fluorophenyl)methyl]-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

C1CCCN(CC1)C2=[NH+]C=C(C=C2)CNC(=O)C=CC3=CC=CS3

DOS

IR

Vibrations