Geometry & MOs

Info

ID:	427211
PubChem CID:	135156137
Reduced:	ClF2O2N8C30H33 (1)
Stoich.:	AB2C2D8E30F33 (1)
Weight, g/mol:	528.1596
ΔH_f, kcal/mol:	-97.64
Dipole, Da:	5.01
IP(EA), eV:	-8.75(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)CNC(=O)NC2CCN(CC2)C3=NC=NC4=C3N=C(N4C5=CN=C(C=C5)OC(F)F)C6=CC=CC=C6Cl

DOS

IR

Vibrations