Geometry & MOs

Info

ID:	174274
PubChem CID:	75746949
Reduced:	SF3N4O6H13C21 (1)
Stoich.:	AB3C4D6E13F21 (1)
Weight, g/mol:	361.194974
ΔH_f, kcal/mol:	-114.3
Dipole, Da:	8.98
IP(EA), eV:	-9.49(-3.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(2,3-dimethylphenyl)piperazin-4-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

Drug info:

PubChemData

Smile

C1=CC(=C([O-])[O-])C(=NS(=O)(=O)C2=CC(=C(C=C2)NN=CC3=CC(=CC=C3)C(F)(F)F)[N+](=O)[O-])C=C1

DOS

IR

Vibrations