Geometry & MOs

Info

ID:

80164

PubChem CID:

49833333

Reduced:

S2O5N8C20H23 (1)

Stoich.:

A2B5C8D20E23 (1)

Weight, g/mol:

532.131108

ΔHf, kcal/mol:

-27.3

Dipole, Da:

6.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757311

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-1-ium-1-yl)methyl]-8-oxo-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=C4)C(=O)O

DOS

IR

Vibrations