Geometry & MOs

Info

ID:	178762
PubChem CID:	76377799
Reduced:	FO4N7C23H23 (1)
Stoich.:	AB4C7D23E23 (1)
Weight, g/mol:	371.03244
ΔH_f, kcal/mol:	8.52
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.103563
Charge, e:	0

Chem-info

IUPAC name:

3-(diazonioamino)-7-(1,3-dioxoisoindol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

COC1(CC1)C2=NOC(=N2)C3=C4C(=O)[N+](=C5C(N4C=N3)C=CC(=C5C#N)F)CCN6CCOCC6

DOS

IR

Vibrations