Geometry & MOs

Info

ID:

172997

PubChem CID:

75581750

Reduced:

NS2O14C52H55 (1)

Stoich.:

AB2C14D52E55 (1)

Weight, g/mol:

433.05565

ΔHf, kcal/mol:

-443.3

Dipole, Da:

4.57

IP(EA), eV:

 -8.97(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(6-bromopyridin-2-yl)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C(=C6SCCS6)C(=O)C=CC7=CC=CC=C7)O)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)O

DOS

IR

Vibrations