Geometry & MOs

Info

ID:

80203

PubChem CID:

49833520

Reduced:

S2O6N8C19H20 (1)

Stoich.:

A2B6C8D19E20 (1)

Weight, g/mol:

521.102548

ΔHf, kcal/mol:

-41.72

Dipole, Da:

10.86

IP(EA), eV:

 -8.78(-1.51)

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-(6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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=C5COCCN5N=C4)C(=O)[O-]

DOS

IR

Vibrations