Geometry & MOs

Info

ID:

125766

PubChem CID:

50937227

Reduced:

ZrO6C33H33 (1)

Stoich.:

AB6C33D33 (1)

Weight, g/mol:

1000.53326

ΔHf, kcal/mol:

-62.29

Dipole, Da:

5.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.160686

Charge, e:

 -4

Chem-info

IUPAC name:

(3S,8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olate;(Z)-3-oxo-1-phenylbut-1-en-1-olate;titanium

Drug info:

PubChemData

Smile

CC(=C(C(=O)C)C1=CC=CC=C1)[O-].C/C(=C(/C(=O)C)\C1=CC=CC=C1)/[O-].C/C(=C(/C(=O)C)\C1=CC=CC=C1)/[O-].[Zr]

DOS

IR

Vibrations