Geometry & MOs

Info

ID:	63424
PubChem CID:	26758306
Reduced:	SO3N5C22H23 (1)
Stoich.:	AB3C5D22E23 (1)
Weight, g/mol:	452.180818
ΔH_f, kcal/mol:	-24.84
Dipole, Da:	2.67
IP(EA), eV:	-9.1(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]-4-nitroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations