Geometry & MOs

Info

ID:	299979
PubChem CID:	118043708
Reduced:	FOCl3N6H14C22 (1)
Stoich.:	ABC3D6E14F22 (1)
Weight, g/mol:	482.082493
ΔH_f, kcal/mol:	25.38
Dipole, Da:	7.43
IP(EA), eV:	-9.24(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,4-dichlorophenyl)-8-fluoro-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C(=C(C=C2)F)Cl)C(=O)N1C3=CC(=CC(=C3)Cl)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations