Geometry & MOs

Info

ID:	340956
PubChem CID:	127263391
Reduced:	BrN2O2F3C28H30 (1)
Stoich.:	AB2C2D3E28F30 (1)
Weight, g/mol:	267.090686
ΔH_f, kcal/mol:	-177.37
Dipole, Da:	9.45
IP(EA), eV:	-8.43(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethoxycarbonyl-6-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CC[N@+]3(C[C@H]4C=C)CC5=CC=C(C=C5)C(F)(F)F)O.[Br-]

DOS

IR

Vibrations