Geometry & MOs

Info

ID:

32191

PubChem CID:

6435808

Reduced:

FN3O4C10H12 (1)

Stoich.:

AB3C4D10E12 (1)

Weight, g/mol:

454.344695

ΔHf, kcal/mol:

-178.4

Dipole, Da:

5.33

IP(EA), eV:

 -9.74(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Drug info:

PubChemData

Smile

C1=CN(C(=O)N=C1N)[C@H]2/C(=C/F)/[C@@H]([C@H](O2)CO)O

DOS

IR

Vibrations