Geometry & MOs

Info

ID:	427234
PubChem CID:	135156290
Reduced:	OSN3C19H21 (1)
Stoich.:	ABC3D19E21 (1)
Weight, g/mol:	518.118878
ΔH_f, kcal/mol:	11.15
Dipole, Da:	6.99
IP(EA), eV:	-9.45(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCSC2=NC(=C(C(=O)N12)C#N)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations