Geometry & MOs

Info

ID:

1023

PubChem CID:

3679

Reduced:

S2N6O6H17C19 (1)

Stoich.:

A2B6C6D17E19 (1)

Weight, g/mol:

489.0651

ΔHf, kcal/mol:

-91.2

Dipole, Da:

5.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757681

Charge, e:

 -1

Chem-info

IUPAC name:

7-[(2-formyloxy-2-phenylacetyl)amino]-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)C(C4=CC=CC=C4)OC=O)SC2)C(=O)[O-]

DOS

IR

Vibrations