Geometry & MOs

Info

ID:

346

PubChem CID:

2625

Reduced:

S3O5N7C15H16 (1)

Stoich.:

A3B5C7D15E16 (1)

Weight, g/mol:

470.037505

ΔHf, kcal/mol:

-1.82

Dipole, Da:

4.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787409

Charge, e:

 -1

Chem-info

IUPAC name:

7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-]

DOS

IR

Vibrations