Geometry & MOs

Info

ID:	305205
PubChem CID:	124767529
Reduced:	BrClOF3N5C21H22 (1)
Stoich.:	ABCD3E5F21G22 (1)
Weight, g/mol:	409.204179
ΔH_f, kcal/mol:	-115.67
Dipole, Da:	5.89
IP(EA), eV:	-9.09(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,4R,7R,7aR)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1C[C@H]2CN(CCN2C1)C(=O)C3=C(C4=N[C@@H](C[C@@H](N4N3)C(F)(F)F)C5=CC=C(C=C5)Br)Cl

DOS

IR

Vibrations