Geometry & MOs

Info

ID:

218427

PubChem CID:

85089426

Reduced:

F3N3O5C22H23 (1)

Stoich.:

A3B3C5D22E23 (1)

Weight, g/mol:

465.120586

ΔHf, kcal/mol:

-319.29

Dipole, Da:

4.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.258373

Charge, e:

 0

Chem-info

IUPAC name:

3-(acetyloxymethyl)-7-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C1)C3=CC=[N+](C(=O)C3N2)CC(=O)NC(C(C)C)C(=O)C(F)(F)F

DOS

IR

Vibrations