Geometry & MOs

Info

ID:	299990
PubChem CID:	118043756
Reduced:	ClOF3N6H16C23 (1)
Stoich.:	ABC3D6E16F23 (1)
Weight, g/mol:	468.066843
ΔH_f, kcal/mol:	-56.52
Dipole, Da:	7.48
IP(EA), eV:	-9.22(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]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)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations