Geometry & MOs

Info

ID:	41264
PubChem CID:	8145561
Reduced:	OSN3C24H31 (1)
Stoich.:	ABC3D24E31 (1)
Weight, g/mol:	385.131208
ΔH_f, kcal/mol:	-19.68
Dipole, Da:	3.42
IP(EA), eV:	-8.55(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-nitroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC[C@@H](C)C1=CC=C(C=C1)[C@@H](C(C)C)NCC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations