Geometry & MOs

Info

ID:	51008
PubChem CID:	12013619
Reduced:	ON2H13C17 (2)
Stoich.:	AB2C13D17 (2)
Weight, g/mol:	191.111028
ΔH_f, kcal/mol:	125.24
Dipole, Da:	15.39
IP(EA), eV:	-8.18(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6R)-7-(2-fluorophenyl)-7-azabicyclo[4.1.0]heptane

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC2=CC(=C(C#N)C#N)C(=C(N2C3=CC=C(C=C3)OC)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations