Geometry & MOs

Info

ID:	59653
PubChem CID:	24891607
Reduced:	S2N4O4C25H30 (1)
Stoich.:	A2B4C4D25E30 (1)
Weight, g/mol:	361.115045
ΔH_f, kcal/mol:	-87.34
Dipole, Da:	13.37
IP(EA), eV:	-8.83(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[9-methyl-6-oxo-2-(3,3,3-trifluoro-2-methylpropyl)purin-1-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NCCC(=O)NC4)N=C3.CS(=O)(=O)C

DOS

IR

Vibrations