Geometry & MOs

Info

ID:

180211

PubChem CID:

76597579

Reduced:

ClS2O7N8C21H21 (1)

Stoich.:

AB2C7D8E21F21 (1)

Weight, g/mol:

597.07414

ΔHf, kcal/mol:

-120.46

Dipole, Da:

19.55

IP(EA), eV:

 -8.81(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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-carboxylic acid

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=CC(=C(C=C4)N)N)C(=O)[O-]

DOS

IR

Vibrations