Geometry & MOs

Info

ID:

222964

PubChem CID:

85333541

Reduced:

O5N9C40H49 (1)

Stoich.:

A5B9C40D49 (1)

Weight, g/mol:

738.00446

ΔHf, kcal/mol:

-151.52

Dipole, Da:

3.78

IP(EA), eV:

 -8.44(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2,6-dichloropyridin-4-yl)sulfanylacetyl]amino]-3-[3-[(1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-4-ium-5-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N)N

DOS

IR

Vibrations