Geometry & MOs

Info

ID:	166468
PubChem CID:	74694710
Reduced:	SO2N3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	408.192331
ΔH_f, kcal/mol:	-28.0
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.906561
Charge, e:	1

Chem-info

IUPAC name:

4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CCC1(CC2=CC=CC=C2C3=C1C(=NC(=N3)SCC(=O)N)[O-])C4CCCCC4

DOS

IR

Vibrations