Geometry & MOs

Info

ID:	195245
PubChem CID:	78664948
Reduced:	ClN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	399.134969
ΔH_f, kcal/mol:	-67.62
Dipole, Da:	5.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762320
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-2-methylphenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=C(C=C4)O

DOS

IR

Vibrations