Geometry & MOs

Info

ID:	81454
PubChem CID:	49854744
Reduced:	ON3H13C17 (1)
Stoich.:	AB3C13D17 (1)
Weight, g/mol:	314.235814
ΔH_f, kcal/mol:	78.24
Dipole, Da:	3.53
IP(EA), eV:	-8.49(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-ethoxypiperidin-1-yl)phenyl]-3-ethyl-3-azabicyclo[3.1.0]hexane

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=CN2)/C(=C/C3=CN=CC=C3)/C#N

DOS

IR

Vibrations