Geometry & MOs

Info

ID:	300038
PubChem CID:	118043916
Reduced:	ClFON6H16C22 (1)
Stoich.:	ABCD6E16F22 (1)
Weight, g/mol:	434.105815
ΔH_f, kcal/mol:	39.28
Dipole, Da:	6.41
IP(EA), eV:	-9.11(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations