Geometry & MOs

Info

ID:	300024
PubChem CID:	118043845
Reduced:	OF2N6H20C24 (1)
Stoich.:	AB2C6D20E24 (1)
Weight, g/mol:	417.110486
ΔH_f, kcal/mol:	-14.6
Dipole, Da:	8.06
IP(EA), eV:	-9.0(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]-2-pyridin-3-ylisoquinolin-1-one

Drug info:

PubChemData

Smile

CC[C@H](C1=CC2=CC=CC(=C2C(=O)N1C3=CC(=CC(=C3)F)F)C)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations