Geometry & MOs

Info

ID:

23385

PubChem CID:

603305

Reduced:

NBr2O7H39C41 (1)

Stoich.:

AB2C7D39E41 (1)

Weight, g/mol:

817.10728

ΔHf, kcal/mol:

-152.26

Dipole, Da:

4.37

IP(EA), eV:

 -8.55(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-[2-(4-bromophenyl)-2-oxoethoxy]-4-methoxyphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2CC(CC3N2CCCC3)OC(=O)C=CC4=CC=C(C=C4)OCC(=O)C5=CC=C(C=C5)Br)OCC(=O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations