Geometry & MOs

Info

ID:	299983
PubChem CID:	118043737
Reduced:	FOCl2N6H17C23 (1)
Stoich.:	ABC2D6E17F23 (1)
Weight, g/mol:	482.082493
ΔH_f, kcal/mol:	28.98
Dipole, Da:	10.88
IP(EA), eV:	-9.0(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations