Geometry & MOs

Info

ID:	81476
PubChem CID:	49854769
Reduced:	BrSO4N5C19H20 (1)
Stoich.:	ABC4D5E19F20 (1)
Weight, g/mol:	463.132568
ΔH_f, kcal/mol:	-68.85
Dipole, Da:	8.32
IP(EA), eV:	-8.18(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-(2,5-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC=C(C(=N2)NC3=CC=CC=C3NS(=O)(=O)C)Br)OC

DOS

IR

Vibrations