Geometry & MOs

Info

ID:	165606
PubChem CID:	74575169
Reduced:	BrSN3O3C20H23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	417.194496
ΔH_f, kcal/mol:	-45.63
Dipole, Da:	10.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933377
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CN2C3=CC=CC=C3C(C2=O)(CC(=O)C4=CC=C(S4)Br)O

DOS

IR

Vibrations