Geometry & MOs

Info

ID:	300032
PubChem CID:	118043874
Reduced:	OF2N7H15C21 (1)
Stoich.:	AB2C7D15E21 (1)
Weight, g/mol:	482.082493
ΔH_f, kcal/mol:	9.65
Dipole, Da:	6.19
IP(EA), eV:	-9.52(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations