Geometry & MOs

Info

ID:	216738
PubChem CID:	85086704
Reduced:	ClNF3C12H12 (1)
Stoich.:	ABC3D12E12 (1)
Weight, g/mol:	298.091334
ΔH_f, kcal/mol:	-128.24
Dipole, Da:	6.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913458
Charge, e:	0

Chem-info

IUPAC name:

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5H-purin-2-one

Drug info:

PubChemData

Smile

C[N+](=CC=C(C1=CC(=CC=C1)C(F)(F)F)Cl)C

DOS

IR

Vibrations