Geometry & MOs

Info

ID:	300007
PubChem CID:	118043808
Reduced:	ClFON7H15C21 (1)
Stoich.:	ABCD7E15F21 (1)
Weight, g/mol:	439.212058
ΔH_f, kcal/mol:	53.14
Dipole, Da:	5.68
IP(EA), eV:	-9.65(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations