Geometry & MOs

Info

ID:

133011

PubChem CID:

51461559

Reduced:

S2O6N9C16H17 (1)

Stoich.:

A2B6C9D16E17 (1)

Weight, g/mol:

494.066497

ΔHf, kcal/mol:

-10.7

Dipole, Da:

4.59

IP(EA), eV:

 -9.69(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-[[(2S)-2-(4-nitropyrazol-1-yl)propanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H]1[C@@H]2N(C1=O)C(=C(CS2)CSC3=NN=NN3C)C(=O)O)N4C=C(C=N4)[N+](=O)[O-]

DOS

IR

Vibrations