Geometry & MOs

Info

ID:

176670

PubChem CID:

76080596

Reduced:

O2N3S3C12H16 (1)

Stoich.:

A2B3C3D12E16 (1)

Weight, g/mol:

516.112384

ΔHf, kcal/mol:

-16.5

Dipole, Da:

3.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806901

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(4-aminopyrimidin-2-yl)-2-(methylsulfanylmethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(S(=S)(=S)C=[N+]1CC2C=NC(=NC2=O)C)CCO

DOS

IR

Vibrations