Geometry & MOs

Info

ID:	241496
PubChem CID:	96023487
Reduced:	FNO5C12H14 (1)
Stoich.:	ABC5D12E14 (1)
Weight, g/mol:	275.078013
ΔH_f, kcal/mol:	-240.87
Dipole, Da:	5.66
IP(EA), eV:	-9.3(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-6-fluoro-1-(4-sulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

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