Geometry & MOs

Info

ID:	230124
PubChem CID:	87570256
Reduced:	O8C29H32 (2)
Stoich.:	A8B29C32 (2)
Weight, g/mol:	279.061711
ΔH_f, kcal/mol:	-290.45
Dipole, Da:	3.66
IP(EA), eV:	-8.56(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(1-nitrooxy-3-oxoisoindol-2-ium-2-yl)butanoic acid

Drug info:

PubChemData

Smile

C1C(O1)COC2=C(C=C(C=C2)C34CC5(CC(C3)(CC(C4)(C5)C6=CC(=C(C=C6)OCC7CO7)OCC8CO8)C9=CC(=C(C=C9)OCC1CO1)OCC1CO1)C1=CC(=C(C=C1)OCC1CO1)OCC1CO1)OCC1CO1

DOS

IR

Vibrations