Geometry & MOs

Info

ID:	427217
PubChem CID:	135156221
Reduced:	ClSF2O3N7H24C29 (1)
Stoich.:	ABC2D3E7F24G29 (1)
Weight, g/mol:	516.090201
ΔH_f, kcal/mol:	-72.64
Dipole, Da:	5.79
IP(EA), eV:	-8.84(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(4-ethylsulfonylpiperazin-1-yl)purine

Drug info:

PubChemData

Smile

C1CN(CCC1NS(=O)(=O)C2=CC(=C(C=C2)F)F)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)C(=O)N)C6=CC=CC=C6Cl

DOS

IR

Vibrations