Geometry & MOs

Info

ID:	314013
PubChem CID:	126619564
Reduced:	ON5H23C25 (1)
Stoich.:	AB5C23D25 (1)
Weight, g/mol:	289.157898
ΔH_f, kcal/mol:	84.85
Dipole, Da:	6.02
IP(EA), eV:	-8.72(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S,4S)-5-[(1S)-3-ethynylcyclopent-2-en-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(=C[C@@H]1N2C[C@@H]3C[C@H]2CN3C4=CC=C(C=C4)C#N)C5=CC6=C(C=CC=N6)C(=O)N5

DOS

IR

Vibrations