Geometry & MOs

Info

ID:

388973

PubChem CID:

134990783

Reduced:

SN2O10C36H52 (1)

Stoich.:

AB2C10D36E52 (1)

Weight, g/mol:

473.071528

ΔHf, kcal/mol:

-396.29

Dipole, Da:

1.13

IP(EA), eV:

 -7.36(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

Drug info:

PubChemData

Smile

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[O-]S(=O)(=O)[O-]

DOS

IR

Vibrations