Geometry & MOs

Info

ID:

176833

PubChem CID:

76104060

Reduced:

O4N8C30H35 (1)

Stoich.:

A4B8C30D35 (1)

Weight, g/mol:

513.122615

ΔHf, kcal/mol:

-31.28

Dipole, Da:

3.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.837704

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(3,4-dihydroxy-1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCC1=NC2=[N+](C(=O)N(C(=O)C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CC(=O)OC)CCC

DOS

IR

Vibrations