Geometry & MOs

Info

ID:	192713
PubChem CID:	78303512
Reduced:	N5O6C14H15 (1)
Stoich.:	A5B6C14D15 (1)
Weight, g/mol:	436.169975
ΔH_f, kcal/mol:	-50.27
Dipole, Da:	10.32
IP(EA), eV:	-8.87(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CN(C)C1=C(C=C(C=C1)C=CC2C(C(=O)NC(=O)N2)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations