Geometry & MOs

Info

ID:

133892

PubChem CID:

51610263

Reduced:

SO2N7H14C19 (1)

Stoich.:

AB2C7D14E19 (1)

Weight, g/mol:

475.101091

ΔHf, kcal/mol:

144.87

Dipole, Da:

4.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.179707

Charge, e:

 -1

Chem-info

IUPAC name:

5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=NC3=NC(=NN3C(=C2)[O-])C4=CC=CC=C4)C5=CC=CO5

DOS

IR

Vibrations