Geometry & MOs

Info

ID:	300026
PubChem CID:	118043848
Reduced:	ClFON7H15C21 (1)
Stoich.:	ABCD7E15F21 (1)
Weight, g/mol:	429.171336
ΔH_f, kcal/mol:	53.97
Dipole, Da:	7.28
IP(EA), eV:	-9.1(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations