Geometry & MOs

Info

ID:	329150
PubChem CID:	126731435
Reduced:	ClOSF3N4H10C19 (1)
Stoich.:	ABCD3E4F10G19 (1)
Weight, g/mol:	405.143488
ΔH_f, kcal/mol:	-49.83
Dipole, Da:	4.15
IP(EA), eV:	-8.79(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)F)SNC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C(=NC=N4)Cl)F

DOS

IR

Vibrations