Geometry & MOs

Info

ID:	396148
PubChem CID:	135027539
Reduced:	NCl2O3H23C24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	381.139865
ΔH_f, kcal/mol:	-106.92
Dipole, Da:	1.91
IP(EA), eV:	-9.59(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7S,7aR)-2-(2-tert-butylphenyl)-7-thiophen-2-yl-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)Cl

DOS

IR

Vibrations