Geometry & MOs

Info

ID:	171002
PubChem CID:	75311184
Reduced:	O3N4C21H21 (2)
Stoich.:	A3B4C21D21 (2)
Weight, g/mol:	251.188529
ΔH_f, kcal/mol:	-81.87
Dipole, Da:	3.86
IP(EA), eV:	-8.54(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-propanoyl-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)butan-2-one

Drug info:

PubChemData

Smile

COC(=O)NC(C1=CC=CC=C1)C(=O)N2CCCC2C3=NC=C(N3)C#CC4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C7=CC=CC=C7)NC(=O)OC

DOS

IR

Vibrations