Geometry & MOs

Info

ID:	314628
PubChem CID:	126622510
Reduced:	NO2C15H17 (1)
Stoich.:	AB2C15D17 (1)
Weight, g/mol:	477.141259
ΔH_f, kcal/mol:	-29.32
Dipole, Da:	5.63
IP(EA), eV:	-9.55(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[(4-methoxyphenyl)methyl]-6-phenoxy-2-[6-(trifluoromethyl)pyridin-2-yl]purine

Drug info:

PubChemData

Smile

C1C2C=CC1N([C@H]2C(=O)O)CCC3=CC=CC=C3

DOS

IR

Vibrations