Geometry & MOs

Info

ID:	300035
PubChem CID:	118043899
Reduced:	ClOF2N6H17C23 (1)
Stoich.:	ABC2D6E17F23 (1)
Weight, g/mol:	466.112043
ΔH_f, kcal/mol:	-7.04
Dipole, Da:	5.99
IP(EA), eV:	-9.01(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[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=CC=C3F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations