Geometry & MOs

Info

ID:

311412

PubChem CID:

126591767

Reduced:

NO8C23H31 (1)

Stoich.:

AB8C23D31 (1)

Weight, g/mol:

428.197904

ΔHf, kcal/mol:

-226.11

Dipole, Da:

4.07

IP(EA), eV:

 -9.56(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-5-methyl-2-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

Drug info:

PubChemData

Smile

CC(=CCOC(C)(C)[C@H]1[C@@H]([C@@H](CC[C@]12CO2)OC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])OC)C

DOS

IR

Vibrations