Geometry & MOs

Info

ID:	192064
PubChem CID:	78221608
Reduced:	SN4O4C19H23 (1)
Stoich.:	AB4C4D19E23 (1)
Weight, g/mol:	416.175636
ΔH_f, kcal/mol:	-112.17
Dipole, Da:	1.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872856
Charge, e:	1

Chem-info

IUPAC name:

2-[(1,3-dimethyl-2,6-dioxo-7-propan-2-yl-5H-purin-7-ium-8-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC(C)[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations