Geometry & MOs

Info

ID:

223842

PubChem CID:

85335647

Reduced:

ClSF2N3O4C29H36 (1)

Stoich.:

ABC2D3E4F29G36 (1)

Weight, g/mol:

596.050098

ΔHf, kcal/mol:

-241.5

Dipole, Da:

1.85

IP(EA), eV:

 -8.53(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[6-amino-2-(2-aminoethylsulfanyl)pyrimidin-4-yl]sulfanylethenyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CCN(CC1)C2CCN(CC2)C(=O)OCC3CCCC(N3S(=O)(=O)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)F)F

DOS

IR

Vibrations