Geometry & MOs

Info

ID:

338

PubChem CID:

2617

Reduced:

S3O4N8H13C14 (1)

Stoich.:

A3B4C8D13E14 (1)

Weight, g/mol:

453.022189

ΔHf, kcal/mol:

48.95

Dipole, Da:

4.63

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798186

Charge, e:

 -1

Chem-info

IUPAC name:

3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-]

DOS

IR

Vibrations