Geometry & MOs

Info

ID:	299989
PubChem CID:	118043752
Reduced:	OF3N6H15C22 (1)
Stoich.:	AB3C6D15E22 (1)
Weight, g/mol:	484.102621
ΔH_f, kcal/mol:	-40.16
Dipole, Da:	8.5
IP(EA), eV:	-9.08(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations