Geometry & MOs

Info

ID:

215346

PubChem CID:

85084576

Reduced:

ClPN3O11H36C42 (1)

Stoich.:

ABC3D11E36F42 (1)

Weight, g/mol:

826.19211

ΔHf, kcal/mol:

-289.17

Dipole, Da:

3.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.917626

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-6-oxohexyl]carbamothioylamino]benzoic acid

Drug info:

PubChemData

Smile

C1CC(C(=C(O)OCC2=CC=C(C=C2)[N+](=O)[O-])N3C1C(C3=O)N4C(COC4=O)C5=CC=CC=C5)(O[P+](OC6=CC=CC=C6)(OC7=CC=CC=C7)OC8=CC=CC=C8)Cl

DOS

IR

Vibrations