Geometry & MOs

Info

ID:	378746
PubChem CID:	134224842
Reduced:	SF3O3N5C19H20 (1)
Stoich.:	AB3C3D5E19F20 (1)
Weight, g/mol:	368.105545
ΔH_f, kcal/mol:	-207.94
Dipole, Da:	3.76
IP(EA), eV:	-8.79(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1-dioxo-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]thiane-4-carbonitrile

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCC1(CC(=O)NCC(F)(F)F)N2C=C(C=N2)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations