Geometry & MOs

Info

ID:

214655

PubChem CID:

85083357

Reduced:

NO4C27H40 (1)

Stoich.:

AB4C27D40 (1)

Weight, g/mol:

569.078738

ΔHf, kcal/mol:

-154.99

Dipole, Da:

8.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762352

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[N+](CC)(CC)COC(=O)OC1CCC2C1(CC=C3C2CCC4=C3C=CC(=C4)OC)C

DOS

IR

Vibrations