Geometry & MOs

Info

ID:

176678

PubChem CID:

76082137

Reduced:

ClS2N4O6H25C29 (1)

Stoich.:

AB2C4D6E25F29 (1)

Weight, g/mol:

462.103162

ΔHf, kcal/mol:

-118.01

Dipole, Da:

3.16

IP(EA), eV:

 -8.76(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-oxo-3-[(2-oxo-1,3-diazinan-4-yl)sulfanylmethyl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)NC3CCN(C3=O)CC4=CC5=C(N4S(=O)(=O)C6=CC=CC=C6)C=CC(=N5)Cl

DOS

IR

Vibrations