Geometry & MOs

Info

ID:	124968
PubChem CID:	50905710
Reduced:	ClON6H21C24 (1)
Stoich.:	ABC6D21E24 (1)
Weight, g/mol:	450.076265
ΔH_f, kcal/mol:	78.35
Dipole, Da:	9.42
IP(EA), eV:	-8.81(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-2-(3-chlorophenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations