Geometry & MOs

Info

ID:	297170
PubChem CID:	117611463
Reduced:	O2F3N3C20H22 (1)
Stoich.:	A2B3C3D20E22 (1)
Weight, g/mol:	447.998414
ΔH_f, kcal/mol:	-180.07
Dipole, Da:	5.63
IP(EA), eV:	-8.85(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[2-chloro-5-(trifluoromethyl)phenyl]-2-thiophen-2-yl-6-(trifluoromethyl)-7H-purine

Drug info:

PubChemData

Smile

CC(CN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C(F)(F)F)N4CCOCC4

DOS

IR

Vibrations