Geometry & MOs

Info

ID:

80244

PubChem CID:

49833708

Reduced:

Cl2S2F3O5N8C21H23 (1)

Stoich.:

A2B2C3D5E8F21G23 (1)

Weight, g/mol:

519.110707

ΔHf, kcal/mol:

-216.17

Dipole, Da:

12.32

IP(EA), eV:

 -8.97(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5CCCCN5N=C4C(F)(F)F)C(=O)[O-].Cl.Cl

DOS

IR

Vibrations