Geometry & MOs

Info

ID:	190496
PubChem CID:	78011881
Reduced:	ON4C20H24 (1)
Stoich.:	AB4C20D24 (1)
Weight, g/mol:	394.182733
ΔH_f, kcal/mol:	32.8
Dipole, Da:	4.7
IP(EA), eV:	-9.42(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8,8-dimethyl-3-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)ethynyl]-2,3,4,4a,5,5a,6,7,9,11a-decahydro-1H-pyrido[2,1-b]quinazolin-11-one

Drug info:

PubChemData

Smile

C1CC2CN3C(N2C1)NC4CC(CCC4C3=O)C#CC5=CC=CC=N5

DOS

IR

Vibrations