Geometry & MOs

Info

ID:	241606
PubChem CID:	96023814
Reduced:	OF2N2H12C16 (1)
Stoich.:	AB2C2D12E16 (1)
Weight, g/mol:	286.091769
ΔH_f, kcal/mol:	-55.02
Dipole, Da:	5.74
IP(EA), eV:	-9.18(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-fluoro-4-[(1S)-6-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