Geometry & MOs

Info

ID:	329148
PubChem CID:	126731427
Reduced:	OSF4N4H14C22 (1)
Stoich.:	ABC4D4E14F22 (1)
Weight, g/mol:	419.122752
ΔH_f, kcal/mol:	-81.39
Dipole, Da:	6.09
IP(EA), eV:	-9.05(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

C1CC1C2=C3C(=CNC3=NC=N2)C(=O)C4=C(C=CC(=C4F)NSC5=C(C=CC(=C5)F)F)F

DOS

IR

Vibrations