Geometry & MOs

Info

ID:

56789

PubChem CID:

22390204

Reduced:

SN4O5C21H23 (1)

Stoich.:

AB4C5D21E23 (1)

Weight, g/mol:

581.189008

ΔHf, kcal/mol:

-82.12

Dipole, Da:

10.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.918038

Charge, e:

 -1

Chem-info

IUPAC name:

3-[7-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1C3=CN4C=NC(=C4S3)C(=O)C5CCNCC5)C(=O)[O-])C(C)O

DOS

IR

Vibrations