Geometry & MOs

Info

ID:	154812
PubChem CID:	56314337
Reduced:	BrN3O4H18C21 (1)
Stoich.:	AB3C4D18E21 (1)
Weight, g/mol:	494.05897
ΔH_f, kcal/mol:	-71.07
Dipole, Da:	3.98
IP(EA), eV:	-9.26(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-bromopyridin-2-yl)-3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=NC=C(C=C3)Br)OC

DOS

IR

Vibrations