Geometry & MOs

Info

ID:

189102

PubChem CID:

77818906

Reduced:

ClFNa2S2N6O9H32C35 (1)

Stoich.:

ABC2D2E6F9G32H35 (1)

Weight, g/mol:

800.150125

ΔHf, kcal/mol:

-362.88

Dipole, Da:

7.09

IP(EA), eV:

 -8.4(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[[1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]hydrazinylidene]methylsulfanylmethyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1(C2N(C1=O)C(=C(CS2)CSC=NNC3CCN(C3)C4=C(C=C5C(=C4Cl)N(C=C(C5=O)C(=O)[O-])C6CC6)F)C(=O)[O-])NC(=O)C(C7=CC=CC=C7)O.[Na+].[Na+]

DOS

IR

Vibrations