Geometry & MOs

Info

ID:

179425

PubChem CID:

76481961

Reduced:

ClSF3O3H42C52 (1)

Stoich.:

ABC3D3E42F52 (1)

Weight, g/mol:

358.225643

ΔHf, kcal/mol:

-38.73

Dipole, Da:

4.41

IP(EA), eV:

 -8.34(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-diazonio-1-(4-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl)ethenolate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=CC2=CC(=C(C(=C2C=CC3=CC=C(C=C3)SC)C=CC4=CC=CC=C4F)Cl)C(=C=CCC5=CC=C(C=C5)F)C=CC6=CC(=CC=C6)F

DOS

IR

Vibrations