Geometry & MOs

Info

ID:	81666
PubChem CID:	49854985
Reduced:	ClSN5O5C21H24 (1)
Stoich.:	ABC5D5E21F24 (1)
Weight, g/mol:	533.070274
ΔH_f, kcal/mol:	-117.32
Dipole, Da:	8.65
IP(EA), eV:	-8.03(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1NC2=NC=C(C(=N2)NC3=C(C=C(C=C3)OC)NS(=O)(=O)C)Cl)OC)OC

DOS

IR

Vibrations