Geometry & MOs

Info

ID:

186609

PubChem CID:

77453296

Reduced:

O6N10C43H50 (1)

Stoich.:

A6B10C43D50 (1)

Weight, g/mol:

452.09607

ΔHf, kcal/mol:

-152.61

Dipole, Da:

8.26

IP(EA), eV:

 -8.75(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(1-benzoylpyrrolidin-3-yl)-7-iodo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C=NC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations