Geometry & MOs

Info

ID:

80243

PubChem CID:

49833707

Reduced:

ClN2O2H15C17 (1)

Stoich.:

AB2C2D15E17 (1)

Weight, g/mol:

658.056198

ΔHf, kcal/mol:

-29.49

Dipole, Da:

3.15

IP(EA), eV:

 -8.85(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=C(NC2=O)C3=CC(=CC=C3)Cl)OCCN

DOS

IR

Vibrations