Geometry & MOs

Info

ID:

233637

PubChem CID:

91146949

Reduced:

BrCl2N2O3H17C19 (1)

Stoich.:

AB2C2D3E17F19 (1)

Weight, g/mol:

472.236208

ΔHf, kcal/mol:

-52.32

Dipole, Da:

1.84

IP(EA), eV:

 -9.43(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]-2-isocyanopentanenitrile

Drug info:

PubChemData

Smile

CCOC(=O)C(C(C)C(=O)C1=CC=C(C=C1)Br)N=NC2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations