Geometry & MOs

Info

ID:	242109
PubChem CID:	96026311
Reduced:	FNO3H12C13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	249.080121
ΔH_f, kcal/mol:	-85.43
Dipole, Da:	6.08
IP(EA), eV:	-8.99(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-8-fluoro-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]prop-2-ynoic acid

Drug info:

PubChemData

Smile

COC1=C(C2=C(CCN[C@H]2C#CC(=O)O)C=C1)F

DOS

IR

Vibrations