Geometry & MOs

Info

ID:	81376
PubChem CID:	49854659
Reduced:	BrClSO3N5C18H19 (1)
Stoich.:	ABCD3E5F18G19 (1)
Weight, g/mol:	463.03137
ΔH_f, kcal/mol:	-65.29
Dipole, Da:	4.66
IP(EA), eV:	-9.11(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NC2=NC=C(C(=N2)NC3=CC=CC=C3NS(=O)(=O)C)Br.Cl

DOS

IR

Vibrations