Geometry & MOs

Info

ID:	6492
PubChem CID:	68751
Reduced:	OSN2F4C23H26 (1)
Stoich.:	ABC2D4E23F26 (1)
Weight, g/mol:	454.170197
ΔH_f, kcal/mol:	-215.75
Dipole, Da:	3.72
IP(EA), eV:	-8.82(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-[6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl]piperazin-1-yl]ethanol

Drug info:

PubChemData

Smile

C1CN(CCN1CCCC2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F)CCO

DOS

IR

Vibrations