Geometry & MOs

Info

ID:	79800
PubChem CID:	49830491
Reduced:	ON3H17C21 (1)
Stoich.:	AB3C17D21 (1)
Weight, g/mol:	589.11069
ΔH_f, kcal/mol:	57.27
Dipole, Da:	4.6
IP(EA), eV:	-9.09(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[5-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2=CC=CC(=C2)C3=CN=C4C(=C3)C=CN4

DOS

IR

Vibrations