Geometry & MOs

Info

ID:	194026
PubChem CID:	78471280
Reduced:	ClN2O2C25H28 (1)
Stoich.:	AB2C2D25E28 (1)
Weight, g/mol:	417.254203
ΔH_f, kcal/mol:	6.1
Dipole, Da:	1.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754934
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(2-ethylphenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(COC2=CC=C(C=C2)C3=CC=CC=C3)O)C4=CC=CC=C4Cl

DOS

IR

Vibrations