Geometry & MOs

Info

ID:

80245

PubChem CID:

49833709

Reduced:

S2O5N9C19H21 (1)

Stoich.:

A2B5C9D19E21 (1)

Weight, g/mol:

763.103925

ΔHf, kcal/mol:

-11.51

Dipole, Da:

14.23

IP(EA), eV:

 -8.98(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5CCCCN5N=C4)C(=O)[O-]

DOS

IR

Vibrations