Geometry & MOs

Info

ID:

168437

PubChem CID:

74967655

Reduced:

SN3O5C28H39 (1)

Stoich.:

AB3C5D28E39 (1)

Weight, g/mol:

451.201516

ΔHf, kcal/mol:

-210.41

Dipole, Da:

6.6

IP(EA), eV:

 -8.92(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-(1-hydroxyethyl)-3-[5-[[2-(hydroxymethyl)-1,3-dimethylimidazol-1-ium-4-yl]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CNCCC1CCCC2CCN(CC2)C(=O)CCC(C(=O)O)NS(=O)(=O)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations