Geometry & MOs

Info

ID:	241493
PubChem CID:	96023484
Reduced:	FNO5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	271.085601
ΔH_f, kcal/mol:	-240.69
Dipole, Da:	8.26
IP(EA), eV:	-9.36(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-[(1R)-8-fluoro-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,3-dihydroxypropanoic acid

Drug info:

PubChemData

Smile

C1CN[C@@H](C2=C1C=CC(=C2F)O)[C@H]([C@@H](C(=O)O)O)O

DOS

IR

Vibrations