Geometry & MOs

Info

ID:	300014
PubChem CID:	118043823
Reduced:	OF3N7H14C21 (1)
Stoich.:	AB3C7D14E21 (1)
Weight, g/mol:	425.196408
ΔH_f, kcal/mol:	-29.31
Dipole, Da:	6.33
IP(EA), eV:	-9.58(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-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=C(C=CC=C3F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations