Geometry & MOs

Info

ID:	437908
PubChem CID:	135227302
Reduced:	NO4C12H13 (2)
Stoich.:	AB4C12D13 (2)
Weight, g/mol:	452.10718
ΔH_f, kcal/mol:	-250.37
Dipole, Da:	0.98
IP(EA), eV:	-9.7(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-difluoro-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-propan-2-ylpurin-9-yl]phenol

Drug info:

PubChemData

Smile

C1CN(CCN1C(=O)C(CCC2=CC(=O)C=CC2=O)O)C(=O)C(CCC3=CC(=O)C=CC3=O)O

DOS

IR

Vibrations