Geometry & MOs

Info

ID:	299996
PubChem CID:	118043774
Reduced:	ClFON7H17C22 (1)
Stoich.:	ABCD7E17F22 (1)
Weight, g/mol:	436.125944
ΔH_f, kcal/mol:	42.8
Dipole, Da:	7.81
IP(EA), eV:	-9.33(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=C(C=C3)Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations