Geometry & MOs

Info

ID:

219190

PubChem CID:

85091414

Reduced:

Cl2S2N3O7C31H42 (1)

Stoich.:

A2B2C3D7E31F42 (1)

Weight, g/mol:

703.242443

ΔHf, kcal/mol:

-234.68

Dipole, Da:

6.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757428

Charge, e:

 0

Chem-info

IUPAC name:

[6-[[3-[tert-butyl(dimethyl)silyl]oxy-5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-1-yl]methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

Drug info:

PubChemData

Smile

CCCCCCCC[N+](C)(C)COC1=C(C=C(C=C1)Cl)Cl.C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O

DOS

IR

Vibrations