Geometry & MOs

Info

ID:

7180

PubChem CID:

71483

Reduced:

S2N4O8H16C21 (1)

Stoich.:

A2B4C8D16E21 (1)

Weight, g/mol:

516.040956

ΔHf, kcal/mol:

-69.53

Dipole, Da:

6.73

IP(EA), eV:

 -9.64(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations