Geometry & MOs

Info

ID:	165506
PubChem CID:	74559276
Reduced:	ClON4C20H34 (1)
Stoich.:	ABC4D20E34 (1)
Weight, g/mol:	415.059997
ΔH_f, kcal/mol:	-4.19
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752742
Charge, e:	-1

Chem-info

IUPAC name:

2-[1-(4-ethoxy-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

Drug info:

PubChemData

Smile

CC(C)C[NH+]1CCN(CC1CCO)CC2CNNC2C3=CC=C(C=C3)Cl

DOS

IR

Vibrations