Geometry & MOs

Info

ID:	192725
PubChem CID:	78304731
Reduced:	SO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	431.206973
ΔH_f, kcal/mol:	-71.37
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.862145
Charge, e:	0

Chem-info

IUPAC name:

8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(naphthalen-1-ylmethyl)-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)SCCCO

DOS

IR

Vibrations