Geometry & MOs

Info

ID:	189571
PubChem CID:	77875447
Reduced:	SN4O7C26H30 (1)
Stoich.:	AB4C7D26E30 (1)
Weight, g/mol:	487.206698
ΔH_f, kcal/mol:	-235.21
Dipole, Da:	7.76
IP(EA), eV:	-8.78(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;2-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CN(CCN1CC(CN2C(=O)C3CC=CCC3C2=O)O)C4=NC5=CC=CC=C5S4.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations