Geometry & MOs

Info

ID:	396147
PubChem CID:	135027538
Reduced:	ClNO3C24H24 (1)
Stoich.:	ABC3D24E24 (1)
Weight, g/mol:	443.105499
ΔH_f, kcal/mol:	-101.34
Dipole, Da:	1.21
IP(EA), eV:	-9.58(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=CC=C1N2C(=O)[C@@H]3CC(=O)C[C@@H]([C@@H]3C2=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations