Geometry & MOs

Info

ID:	128143
PubChem CID:	51032473
Reduced:	NiN3O4H37C40 (1)
Stoich.:	AB3C4D37E40 (1)
Weight, g/mol:	301.077265
ΔH_f, kcal/mol:	219.02
Dipole, Da:	13.96
IP(EA), eV:	-7.69(-3.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-methylfuran-3-yl)sulfanylpropyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC(=NC3=CC=CC=C3C(=N[C@@H]([C@@H](CCO)C4=CC=CC=C4)C(=O)[O-])C5=CC=CC=C5)[O-].[Ni+2]

DOS

IR

Vibrations