Geometry & MOs

Info

ID:	300008
PubChem CID:	118043809
Reduced:	ON7C25H25 (1)
Stoich.:	AB7C25D25 (1)
Weight, g/mol:	443.186987
ΔH_f, kcal/mol:	69.2
Dipole, Da:	7.25
IP(EA), eV:	-8.6(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C1=CC2=CC=CC(=C2C(=O)N1C3=CC=CC=C3C)C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations