Geometry & MOs

Info

ID:	230045
PubChem CID:	87569939
Reduced:	NSO6C27H31 (1)
Stoich.:	ABC6D27E31 (1)
Weight, g/mol:	458.135902
ΔH_f, kcal/mol:	-176.3
Dipole, Da:	2.83
IP(EA), eV:	-8.85(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(S1)/C=C(/C2=CC=C(C=C2)OCC(CNCC(OC)OC3=CC=CC=C3)O)\C(=O)OC

DOS

IR

Vibrations