Geometry & MOs

Info

ID:	166039
PubChem CID:	74629242
Reduced:	BrFON2C19H21 (1)
Stoich.:	ABCD2E19F21 (1)
Weight, g/mol:	364.163672
ΔH_f, kcal/mol:	-35.89
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.104281
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-6-(trifluoromethyl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC(CNC(=O)C1=C(C=CC(=C1)Br)F)[NH+]2CCC3=CC=CC=C3C2

DOS

IR

Vibrations