Geometry & MOs

Info

ID:	224443
PubChem CID:	85342909
Reduced:	NO6H25C27 (1)
Stoich.:	AB6C25D27 (1)
Weight, g/mol:	459.146407
ΔH_f, kcal/mol:	-182.64
Dipole, Da:	8.34
IP(EA), eV:	-9.13(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C(COC(O1)C2=CC=C(C=C2)C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

DOS

IR

Vibrations