Geometry & MOs

Info

ID:	299988
PubChem CID:	118043751
Reduced:	FOCl2N6H17C23 (1)
Stoich.:	ABC2D6E17F23 (1)
Weight, g/mol:	436.125944
ΔH_f, kcal/mol:	27.47
Dipole, Da:	7.51
IP(EA), eV:	-9.24(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-difluorophenyl)-8-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations