Geometry & MOs

Info

ID:

31038

PubChem CID:

854234

Reduced:

N3H16C19 (1)

Stoich.:

A3B16C19 (1)

Weight, g/mol:

330.115047

ΔHf, kcal/mol:

105.46

Dipole, Da:

5.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.104004

Charge, e:

 0

Chem-info

IUPAC name:

8-benzylsulfanyl-3-methyl-7-propan-2-ylpurine-2,6-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=NC4=CC=CC=C4N3

DOS

IR

Vibrations