Geometry & MOs

Info

ID:	400060
PubChem CID:	135044906
Reduced:	NSH3O3F4C8 (1)
Stoich.:	ABC3D3E4F8 (1)
Weight, g/mol:	324.97721
ΔH_f, kcal/mol:	-251.84
Dipole, Da:	2.25
IP(EA), eV:	-10.3(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-bromoquinolin-6-yl)sulfanylbutanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C#N)F)OS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations