Geometry & MOs

Info

ID:	427213
PubChem CID:	135156145
Reduced:	FN2O2H13C14 (1)
Stoich.:	AB2C2D13E14 (1)
Weight, g/mol:	518.150098
ΔH_f, kcal/mol:	-50.44
Dipole, Da:	4.18
IP(EA), eV:	-10.45(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2-chlorophenyl)-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-9-(1-methylpyrazol-3-yl)purine

Drug info:

PubChemData

Smile

C/C(=C(/C#N)\C(=O)O)/C1=CC(=C(N=C1)C2(CC2)C)F

DOS

IR

Vibrations