Geometry & MOs

Info

ID:	378870
PubChem CID:	134224972
Reduced:	SF3O3N7C22H24 (1)
Stoich.:	AB3C3D7E22F24 (1)
Weight, g/mol:	542.104225
ΔH_f, kcal/mol:	-184.39
Dipole, Da:	8.26
IP(EA), eV:	-8.92(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfonylazetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1S(=O)(=O)N2CCC(CC2)(C(=O)NCC(F)(F)F)NC3=NC(=NC=C3)C4=CNC5=C4C=CC=N5

DOS

IR

Vibrations