Geometry & MOs

Info

ID:

132864

PubChem CID:

51433858

Reduced:

FSN4O5H18C21 (1)

Stoich.:

ABC4D5E18F21 (1)

Weight, g/mol:

432.080021

ΔHf, kcal/mol:

-94.68

Dipole, Da:

6.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763437

Charge, e:

 -1

Chem-info

IUPAC name:

5-[(1,3-dimethyl-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-1-ium-2-ylmethyl]-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-4-olate

Drug info:

PubChemData

Smile

COC1=NC(=NC(=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N/C=C\C(=O)C3=CC=C(C=C3)F)OC

DOS

IR

Vibrations