Geometry & MOs

Info

ID:

22488

PubChem CID:

597367

Reduced:

SN2O3C8H9 (1)

Stoich.:

AB2C3D8E9 (1)

Weight, g/mol:

213.033388

ΔHf, kcal/mol:

-84.01

Dipole, Da:

4.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.968395

Charge, e:

 1

Chem-info

IUPAC name:

8-hydroxy-5-methyl-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidin-4-ium-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC=C(C2=[N+]1C(CS2)C(=O)O)O

DOS

IR

Vibrations