Geometry & MOs

Info

ID:	329156
PubChem CID:	126731458
Reduced:	SO2F5N5H22C23 (1)
Stoich.:	AB2C5D5E22F23 (1)
Weight, g/mol:	527.083922
ΔH_f, kcal/mol:	-232.76
Dipole, Da:	3.84
IP(EA), eV:	-8.78(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(2,5-difluorophenyl)sulfanylamino]-2,6-difluorophenyl]-[4-(4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

COCCNC1=NC=NC2=C1C(=CN2)C(=O)C3=C(C=CC(=C3F)NSC4CCC(C=C4)C(F)(F)F)F

DOS

IR

Vibrations