Geometry & MOs

Info

ID:

192008

PubChem CID:

78213304

Reduced:

FSO3N5C17H19 (1)

Stoich.:

ABC3D5E17F19 (1)

Weight, g/mol:

404.13925

ΔHf, kcal/mol:

-105.15

Dipole, Da:

2.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.866604

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-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC(=O)NC3=CC=CC=C3F

DOS

IR

Vibrations