Geometry & MOs

Info

ID:	297172
PubChem CID:	117611501
Reduced:	N4F7H7C14 (1)
Stoich.:	A4B7C7D14 (1)
Weight, g/mol:	411.998414
ΔH_f, kcal/mol:	-270.57
Dipole, Da:	0.7
IP(EA), eV:	-10.08(-2.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=C2C(=N1)N=C(N2)C3=C(C=C(C=C3)C(F)(F)F)F)C(F)(F)F

DOS

IR

Vibrations