Geometry & MOs

Info

ID:	411582
PubChem CID:	135084414
Reduced:	BrFO2N3H4C6 (1)
Stoich.:	ABC2D3E4F6 (1)
Weight, g/mol:	197.040755
ΔH_f, kcal/mol:	-4.73
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762021
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-3-methylisoquinoline;hydrochloride

Drug info:

PubChemData

Smile

C(/C=C(/F)\Br)O/C(=C(\C#N)/[N+]#N)/O

DOS

IR

Vibrations