Geometry & MOs

Info

ID:

133380

PubChem CID:

51518025

Reduced:

S2O4N5H12C17 (1)

Stoich.:

A2B4C5D12E17 (1)

Weight, g/mol:

476.061297

ΔHf, kcal/mol:

43.63

Dipole, Da:

11.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.903366

Charge, e:

 -2

Chem-info

IUPAC name:

6-[naphthalen-1-yl-(5-oxido-7-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-olate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=NC2=[NH+]C3=NC=C(S3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])N

DOS

IR

Vibrations