Geometry & MOs

Info

ID:	296941
PubChem CID:	117602032
Reduced:	ClFO5N6H22C29 (1)
Stoich.:	ABC5D6E22F29 (1)
Weight, g/mol:	207.162314
ΔH_f, kcal/mol:	-81.68
Dipole, Da:	5.36
IP(EA), eV:	-9.68(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methoxy-1-bicyclo[2.2.2]octanyl)butanenitrile

Drug info:

PubChemData

Smile

C1CN([C@@H](C2=C1C(=CC=C2)N3C=NN=C3)C(=O)NC4=CC=C(C=C4)C(=O)O)C(=O)[C@H]5CC(=NO5)C6=C(C(=CC=C6)Cl)F

DOS

IR

Vibrations