Geometry & MOs

Info

ID:	192009
PubChem CID:	78213305
Reduced:	SO4N5C18H22 (1)
Stoich.:	AB4C5D18E22 (1)
Weight, g/mol:	392.119264
ΔH_f, kcal/mol:	-101.0
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892191
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC(=O)NC3=CC(=CC=C3)OC

DOS

IR

Vibrations