Geometry & MOs

Info

ID:	165598
PubChem CID:	74574221
Reduced:	NOC6H8 (2)
Stoich.:	ABC6D8 (2)
Weight, g/mol:	522.159587
ΔH_f, kcal/mol:	-36.72
Dipole, Da:	4.46
IP(EA), eV:	-9.98(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCN(CC(=C)C)C(=O)C1C=CC(=O)N=C1

DOS

IR

Vibrations