Geometry & MOs

Info

ID:

56795

PubChem CID:

22390366

Reduced:

SN5O9H26C28 (1)

Stoich.:

AB5C9D26E28 (1)

Weight, g/mol:

609.152949

ΔHf, kcal/mol:

-143.58

Dipole, Da:

13.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.917613

Charge, e:

 0

Chem-info

IUPAC name:

6-(1-hydroxyethyl)-4-methyl-3-[7-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1C3=CN4C=NC(=C4S3)C(=O)C5CCCN5C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])C(=O)[O-])C(C)O

DOS

IR

Vibrations