Geometry & MOs

Info

ID:	426251
PubChem CID:	135142936
Reduced:	ON6C21H24 (1)
Stoich.:	AB6C21D24 (1)
Weight, g/mol:	255.11201
ΔH_f, kcal/mol:	55.32
Dipole, Da:	9.09
IP(EA), eV:	-8.95(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(=O)N1CC(C1)C2=NC3=CN=C4C(=C3N2C5CCC(CC5)CC#N)C=CN4

DOS

IR

Vibrations