Geometry & MOs

Info

ID:	79801
PubChem CID:	49830511
Reduced:	BrSO4N7C24H28 (1)
Stoich.:	ABC4D7E24F28 (1)
Weight, g/mol:	460.132903
ΔH_f, kcal/mol:	-66.81
Dipole, Da:	5.67
IP(EA), eV:	-8.2(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)OC)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)NC)Br

DOS

IR

Vibrations