Geometry & MOs

Info

ID:	299982
PubChem CID:	118043736
Reduced:	ClOF3N6H16C23 (1)
Stoich.:	ABC3D6E16F23 (1)
Weight, g/mol:	482.082493
ΔH_f, kcal/mol:	-51.49
Dipole, Da:	8.62
IP(EA), eV:	-9.18(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-2-(3-chlorophenyl)-7-fluoro-3-[(1R)-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(=C(C=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations