Geometry & MOs

Info

ID:	300036
PubChem CID:	118043902
Reduced:	ClOF2N6H17C23 (1)
Stoich.:	ABC2D6E17F23 (1)
Weight, g/mol:	432.151016
ΔH_f, kcal/mol:	-7.29
Dipole, Da:	5.27
IP(EA), eV:	-9.03(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-fluoro-2-(4-fluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations