Geometry & MOs

Info

ID:	299991
PubChem CID:	118043760
Reduced:	FOCl2N6H15C22 (1)
Stoich.:	ABC2D6E15F22 (1)
Weight, g/mol:	448.121465
ΔH_f, kcal/mol:	33.87
Dipole, Da:	7.54
IP(EA), eV:	-9.18(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations