Geometry & MOs

Info

ID:	300042
PubChem CID:	118043934
Reduced:	ClFON6H16C22 (1)
Stoich.:	ABCD6E16F22 (1)
Weight, g/mol:	436.125944
ΔH_f, kcal/mol:	40.96
Dipole, Da:	5.53
IP(EA), eV:	-9.01(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-difluorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3Cl)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations