Geometry & MOs

Info

ID:	229676
PubChem CID:	87568408
Reduced:	Cl2N3O5H23C24 (1)
Stoich.:	A2B3C5D23E24 (1)
Weight, g/mol:	362.131167
ΔH_f, kcal/mol:	-106.58
Dipole, Da:	5.6
IP(EA), eV:	-8.92(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-benzyl-2-[2-(4-chlorophenyl)ethyl]-3H-isoindol-2-ium-1-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C2=NOC(=N2)C3=C(C=CC(=C3)CN4CC(C4)C(=O)OC(=O)C)Cl)Cl

DOS

IR

Vibrations