Geometry & MOs

Info

ID:	174191
PubChem CID:	75737756
Reduced:	O3N4H23C24 (1)
Stoich.:	A3B4C23D24 (1)
Weight, g/mol:	432.12866
ΔH_f, kcal/mol:	4.96
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063811
Charge, e:	1

Chem-info

IUPAC name:

2-(4-bromophenoxy)-N-[2-methyl-4-(4-methylpiperazin-4-ium-1-yl)phenyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)O1)C2=NC3=CC=CC=C3NC(C2)C4CNNC4C5=CC=CC=C5)[O-]

DOS

IR

Vibrations