Geometry & MOs

Info

ID:	257046
PubChem CID:	103143274
Reduced:	FN2H17C18 (1)
Stoich.:	AB2C17D18 (1)
Weight, g/mol:	259.103085
ΔH_f, kcal/mol:	23.5
Dipole, Da:	2.31
IP(EA), eV:	-8.96(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isoquinolin-8-yl-2-(2-methylpropylsulfanyl)ethanone

Drug info:

PubChemData

Smile

CCC(C1=CC=CC=C1F)(C2=CC=CC3=C2C=NC=C3)N

DOS

IR

Vibrations