Geometry & MOs

Info

ID:	81805
PubChem CID:	49855185
Reduced:	ClSO4N5C19H20 (1)
Stoich.:	ABC4D5E19F20 (1)
Weight, g/mol:	447.113188
ΔH_f, kcal/mol:	-75.5
Dipole, Da:	7.16
IP(EA), eV:	-8.48(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2Cl)NC3=CC=CC=C3OC)NS(=O)(=O)C

DOS

IR

Vibrations