Geometry & MOs

Info

ID:	300025
PubChem CID:	118043846
Reduced:	ClON7H16C21 (1)
Stoich.:	ABC7D16E21 (1)
Weight, g/mol:	435.101064
ΔH_f, kcal/mol:	99.09
Dipole, Da:	7.82
IP(EA), eV:	-9.1(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-2-(4-fluoropyridin-3-yl)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

C[C@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CN=CC=C3)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations