Geometry & MOs

Info

ID:	322272
PubChem CID:	126669576
Reduced:	NSF3O4H8C12 (1)
Stoich.:	ABC3D4E8F12 (1)
Weight, g/mol:	412.145474
ΔH_f, kcal/mol:	-258.6
Dipole, Da:	3.2
IP(EA), eV:	-9.6(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=CC2=CC=CC=C2C(=N1)OS(=O)(=O)C(F)(F)F

DOS

IR

Vibrations