Geometry & MOs

Info

ID:

148807

PubChem CID:

53788476

Reduced:

N2O6C23H23 (1)

Stoich.:

A2B6C23D23 (1)

Weight, g/mol:

495.161011

ΔHf, kcal/mol:

-165.59

Dipole, Da:

10.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.020117

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclooctyloxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=C2CCCC3=C2NC4=[N+](C3=O)C=C(C=C4)C(=O)O

DOS

IR

Vibrations