Geometry & MOs

Info

ID:	241495
PubChem CID:	96023486
Reduced:	FNO5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	271.085601
ΔH_f, kcal/mol:	-242.83
Dipole, Da:	2.14
IP(EA), eV:	-9.11(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-[(1S)-6-fluoro-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,3-dihydroxypropanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations