Geometry & MOs

Info

ID:

159534

PubChem CID:

57288426

Reduced:

BrF3O3C20H20 (1)

Stoich.:

AB3C3D20E20 (1)

Weight, g/mol:

583.14067

ΔHf, kcal/mol:

-257.42

Dipole, Da:

5.82

IP(EA), eV:

 -8.9(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)OC1=CC=C(C=C1)OC2=CC=CC(=C2Br)CC(C)CC(F)(F)F

DOS

IR

Vibrations