Geometry & MOs

Info

ID:	427219
PubChem CID:	135156241
Reduced:	SCl2O2N6C25H26 (1)
Stoich.:	AB2C2D6E25F26 (1)
Weight, g/mol:	518.118878
ΔH_f, kcal/mol:	8.49
Dipole, Da:	4.68
IP(EA), eV:	-8.67(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purine

Drug info:

PubChemData

Smile

CCCCS(=O)(=O)N1CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

DOS

IR

Vibrations