Geometry & MOs

Info

ID:	37101
PubChem CID:	8016907
Reduced:	SF2N3O3H17C18 (1)
Stoich.:	AB2C3D3E17F18 (1)
Weight, g/mol:	421.196117
ΔH_f, kcal/mol:	-182.24
Dipole, Da:	7.85
IP(EA), eV:	-9.37(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(2-fluorophenyl)sulfonyl-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperazin-4-ium

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)NC3=NC4=C(C=C(C=C4S3)F)F

DOS

IR

Vibrations