Geometry & MOs

Info

ID:	329185
PubChem CID:	126731586
Reduced:	ClFSO2H6C7 (1)
Stoich.:	ABCD2E6F7 (1)
Weight, g/mol:	440.123087
ΔH_f, kcal/mol:	-95.84
Dipole, Da:	5.32
IP(EA), eV:	-9.27(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)S(=O)Cl)F

DOS

IR

Vibrations