Geometry & MOs

Info

ID:	427579
PubChem CID:	135160200
Reduced:	SF3N3O4H20C22 (1)
Stoich.:	AB3C3D4E20F22 (1)
Weight, g/mol:	440.118162
ΔH_f, kcal/mol:	-103.45
Dipole, Da:	5.94
IP(EA), eV:	-8.86(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfanyl-2,3-dihydro-1H-indene-1-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)CN1C#CC2=C1C=CC(=C2)S(=O)(=O)N3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations