Geometry & MOs

Info

ID:	81572
PubChem CID:	49854877
Reduced:	BrSN5O5C20H22 (1)
Stoich.:	ABC5D5E20F22 (1)
Weight, g/mol:	545.09026
ΔH_f, kcal/mol:	-98.96
Dipole, Da:	6.93
IP(EA), eV:	-8.26(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide;hydrochloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations