Geometry & MOs

Info

ID:

219345

PubChem CID:

85098853

Reduced:

ClPSN3O11H33C40 (1)

Stoich.:

ABCD3E11F33G40 (1)

Weight, g/mol:

794.157342

ΔHf, kcal/mol:

-199.54

Dipole, Da:

21.73

IP(EA), eV:

 -8.3(-1.78)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[2-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy-triphenoxyphosphanium

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])O[P+](OC5=CC=CC=C5)(OC6=CC=CC=C6)OC7=CC=CC=C7.[Cl-]

DOS

IR

Vibrations