Geometry & MOs

Info

ID:

80128

PubChem CID:

49833151

Reduced:

ClN3O4C35H40 (1)

Stoich.:

AB3C4D35E40 (1)

Weight, g/mol:

519.123283

ΔHf, kcal/mol:

-125.56

Dipole, Da:

5.88

IP(EA), eV:

 -9.1(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCC1=C(C(=O)N(C(=N1)C)C2=CC=CC=N2)CC3=CC(=C(C(=C3)CCC)OC(C4=CC=CC=C4Cl)C(=O)O)CCC

DOS

IR

Vibrations