Geometry & MOs

Info

ID:	299993
PubChem CID:	118043764
Reduced:	OF3N7H16C22 (1)
Stoich.:	AB3C7D16E22 (1)
Weight, g/mol:	450.141594
ΔH_f, kcal/mol:	-36.64
Dipole, Da:	8.95
IP(EA), eV:	-9.33(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[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