Geometry & MOs

Info

ID:	329188
PubChem CID:	126731678
Reduced:	FOSC9H11 (1)
Stoich.:	ABCD9E11 (1)
Weight, g/mol:	419.159138
ΔH_f, kcal/mol:	-74.35
Dipole, Da:	2.83
IP(EA), eV:	-8.55(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSC1=C(C=C(C=C1)OC)F

DOS

IR

Vibrations