Geometry & MOs

Info

ID:	194001
PubChem CID:	78467224
Reduced:	NO4C21H22 (1)
Stoich.:	AB4C21D22 (1)
Weight, g/mol:	401.169919
ΔH_f, kcal/mol:	-132.6
Dipole, Da:	2.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.825245
Charge, e:	2

Chem-info

IUPAC name:

[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-[(5-nitropyridin-1-ium-2-yl)amino]ethyl]azanium

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)[O-])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

DOS

IR

Vibrations