Geometry & MOs

Info

ID:	241607
PubChem CID:	96023815
Reduced:	OF2N2H12C16 (1)
Stoich.:	AB2C2D12E16 (1)
Weight, g/mol:	286.091769
ΔH_f, kcal/mol:	-56.79
Dipole, Da:	3.34
IP(EA), eV:	-9.21(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-5-[(1R)-8-fluoro-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CN[C@H](C2=CC(=C(C=C21)F)O)C3=CC(=C(C=C3)C#N)F

DOS

IR

Vibrations