Geometry & MOs

Info

ID:	299994
PubChem CID:	118043768
Reduced:	OF3N6H17C23 (1)
Stoich.:	AB3C6D17E23 (1)
Weight, g/mol:	450.141594
ΔH_f, kcal/mol:	-43.9
Dipole, Da:	6.24
IP(EA), eV:	-9.19(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations