Geometry & MOs

Info

ID:

336167

PubChem CID:

127255174

Reduced:

NBr2O3H25C31 (1)

Stoich.:

AB2C3D25E31 (1)

Weight, g/mol:

445.200156

ΔHf, kcal/mol:

-11.56

Dipole, Da:

5.13

IP(EA), eV:

 -8.56(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)[C@H]1[C@@H](C2(C3N1C4=C(C=C3)C=C(C=C4)Br)C(=O)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations