Geometry & MOs

Info

ID:	446925
PubChem CID:	135278833
Reduced:	BrSF4H7C9 (1)
Stoich.:	ABC4D7E9 (1)
Weight, g/mol:	454.140079
ΔH_f, kcal/mol:	-190.78
Dipole, Da:	2.3
IP(EA), eV:	-9.5(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(6-cyclopropyl-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-4-(2,4-difluorophenoxy)-N-ethylsulfanylaniline

Drug info:

PubChemData

Smile

CC(C(F)(F)F)SC1=CC(=C(C=C1)F)Br

DOS

IR

Vibrations