Geometry & MOs

Info

ID:	138981
PubChem CID:	52453777
Reduced:	BrON3C19H23 (1)
Stoich.:	ABC3D19E23 (1)
Weight, g/mol:	374.16353
ΔH_f, kcal/mol:	30.24
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752074
Charge, e:	1

Chem-info

IUPAC name:

(2S)-2-(4-chlorophenoxy)-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]propanamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)CC3=CC=C(C=C3)Br

DOS

IR

Vibrations