Geometry & MOs

Info

ID:	165607
PubChem CID:	74575233
Reduced:	ClN2O3C23H30 (1)
Stoich.:	AB2C3D23E30 (1)
Weight, g/mol:	356.197417
ΔH_f, kcal/mol:	-83.8
Dipole, Da:	4.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.136936
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone

Drug info:

PubChemData

Smile

CCC(=O)C1=CC=C(C=C1)OCC(CN2CC[NH+](CC2)CC3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations