Geometry & MOs

Info

ID:	300023
PubChem CID:	118043844
Reduced:	OF3N7H14C21 (1)
Stoich.:	AB3C7D14E21 (1)
Weight, g/mol:	446.166666
ΔH_f, kcal/mol:	-31.53
Dipole, Da:	6.56
IP(EA), eV:	-9.38(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-difluorophenyl)-8-methyl-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=C(C(=CC=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations