Geometry & MOs

Info

ID:	257050
PubChem CID:	103143318
Reduced:	FNOSH12C17 (1)
Stoich.:	ABCDE12F17 (1)
Weight, g/mol:	313.032813
ΔH_f, kcal/mol:	-2.65
Dipole, Da:	4.59
IP(EA), eV:	-8.81(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanone

Drug info:

PubChemData

Smile

C1=CC2=C(C=NC=C2)C(=C1)C(=O)CSC3=CC=CC(=C3)F

DOS

IR

Vibrations