Geometry & MOs

Info

ID:	81285
PubChem CID:	49854552
Reduced:	BrClFSO2N5H16C17 (1)
Stoich.:	ABCDE2F5G16H17 (1)
Weight, g/mol:	451.01139
ΔH_f, kcal/mol:	-61.39
Dipole, Da:	5.33
IP(EA), eV:	-8.94(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=CC=CC=C1NC2=NC(=NC=C2Br)NC3=CC=CC=C3F.Cl

DOS

IR

Vibrations