Geometry & MOs

Info

ID:

134428

PubChem CID:

51695254

Reduced:

O4N5H18C23 (1)

Stoich.:

A4B5C18D23 (1)

Weight, g/mol:

432.110807

ΔHf, kcal/mol:

26.23

Dipole, Da:

3.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.939174

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=N2)C3=C4NN(C(=O)[N+]4=CC=C3)CC5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations