Geometry & MOs

Info

ID:

179685

PubChem CID:

76519214

Reduced:

N5O6C31H38 (1)

Stoich.:

A5B6C31D38 (1)

Weight, g/mol:

499.104936

ΔHf, kcal/mol:

-192.9

Dipole, Da:

5.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.331752

Charge, e:

 0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl 3-methylidene-1-oxido-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azoniabicyclo[4.2.0]octane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC(CCCCN)C(=NC1=CC2=CC=CC=C2C(=C1)OC)[O-])NC(=O)C(C)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations