Geometry & MOs

Info

ID:	143977
PubChem CID:	53290204
Reduced:	SO5N6H15C22 (1)
Stoich.:	AB5C6D15E22 (1)
Weight, g/mol:	526.131091
ΔH_f, kcal/mol:	28.85
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833454
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(4E)-4-[(2-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=C(C(=C(C(=N3)N)C#N)C4=CC=CO4)C#N

DOS

IR

Vibrations