Geometry & MOs

Info

ID:	138982
PubChem CID:	52453778
Reduced:	ClO2N3C20H25 (1)
Stoich.:	AB2C3D20E25 (1)
Weight, g/mol:	373.155705
ΔH_f, kcal/mol:	-15.03
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752079
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=CC=C1N2CC[NH+](CC2)C)OC3=CC=C(C=C3)Cl

DOS

IR

Vibrations