Geometry & MOs

Info

ID:

218874

PubChem CID:

85090095

Reduced:

SO6N8H16C22 (1)

Stoich.:

AB6C8D16E22 (1)

Weight, g/mol:

521.099176

ΔHf, kcal/mol:

75.79

Dipole, Da:

7.87

IP(EA), eV:

 -8.63(-2.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-(4-methoxyphenyl)-4-[2-[3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-5-oxopyrazol-1-yl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)[N+](=O)[O-])C3=NC(=CS3)C4=C(ON=[N+]4C5=CC=C(C=C5)OC)[O-]

DOS

IR

Vibrations