Geometry & MOs

Info

ID:	42347
PubChem CID:	8149460
Reduced:	ClON3H17C18 (1)
Stoich.:	ABC3D17E18 (1)
Weight, g/mol:	340.17918
ΔH_f, kcal/mol:	62.41
Dipole, Da:	7.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034662
Charge, e:	1

Chem-info

IUPAC name:

(2R)-2-(4-chloro-2-methoxy-5-methylanilino)-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C1C[NH+](CC2=CC=CC=C21)CC3=NN=C(O3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations