Geometry & MOs

Info

ID:	38456
PubChem CID:	8092067
Reduced:	SO2F3N3C17H23 (1)
Stoich.:	AB2C3D3E17F23 (1)
Weight, g/mol:	402.221523
ΔH_f, kcal/mol:	-211.78
Dipole, Da:	11.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806025
Charge, e:	1

Chem-info

IUPAC name:

(2S,5R)-3-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyl]-5-ethyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC[NH+](C)C)N1[C@@H](SCC1=O)C2=CC=C(C=C2)C(F)(F)F

DOS

IR

Vibrations