Geometry & MOs

Info

ID:	141556
PubChem CID:	52893694
Reduced:	ClON3C14H21 (1)
Stoich.:	ABC3D14E21 (1)
Weight, g/mol:	281.12949
ΔH_f, kcal/mol:	-4.56
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752262
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(=O)NC1=C(C=CC(=C1)Cl)N2CC[NH+](CC2)C

DOS

IR

Vibrations