Geometry & MOs

Info

ID:	79600
PubChem CID:	49829684
Reduced:	ClSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	403.215231
ΔH_f, kcal/mol:	-5.99
Dipole, Da:	1.88
IP(EA), eV:	-8.7(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(1-phenylpropoxy)propan-2-ol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)C(=CN2CCN(CC2)C3=CC(=CC=C3)Cl)C#N

DOS

IR

Vibrations