Geometry & MOs

Info

ID:

180210

PubChem CID:

76597578

Reduced:

ClS2N7O7H21C23 (1)

Stoich.:

AB2C7D7E21F23 (1)

Weight, g/mol:

596.066315

ΔHf, kcal/mol:

-100.63

Dipole, Da:

18.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759493

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-[(3,4-diaminopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)O)ON=C(C1=C(SC(=N1)N)Cl)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC5=C(C=C4)NC=C5)C(=O)O

DOS

IR

Vibrations