Geometry & MOs

Info

ID:	141555
PubChem CID:	52893692
Reduced:	Cl2O3N4C18H19 (1)
Stoich.:	A2B3C4D18E19 (1)
Weight, g/mol:	282.137315
ΔH_f, kcal/mol:	19.39
Dipole, Da:	8.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752123
Charge, e:	1

Chem-info

IUPAC name:

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]propanamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)Cl)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

DOS

IR

Vibrations