Geometry & MOs

Info

ID:	396146
PubChem CID:	135027537
Reduced:	BrNO3C24H30 (1)
Stoich.:	ABC3D24E30 (1)
Weight, g/mol:	409.144471
ΔH_f, kcal/mol:	-125.2
Dipole, Da:	6.83
IP(EA), eV:	-9.5(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7S,7aS)-2-(2-tert-butylphenyl)-7-(4-chlorophenyl)-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

Drug info:

PubChemData

Smile

CC[C@@](C)([C@H]1CC(=O)N(C1=O)C2=C(C=C(C=C2)Br)C(C)(C)C)C3=CC(=O)CCC3

DOS

IR

Vibrations