Geometry & MOs

Info

ID:

146671

PubChem CID:

53728491

Reduced:

SN2O4H26C27 (1)

Stoich.:

AB2C4D26E27 (1)

Weight, g/mol:

438.097111

ΔHf, kcal/mol:

-81.22

Dipole, Da:

5.52

IP(EA), eV:

 -9.07(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(6R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-3H-pyridin-1-ium-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=CSC(=N2)C3=CC=CC=C3C4C(C(=NC(=C4C(=O)OC)C)C)C(=O)OC

DOS

IR

Vibrations