Geometry & MOs

Info

ID:	300016
PubChem CID:	118043828
Reduced:	ClON7H20C23 (1)
Stoich.:	ABC7D20E23 (1)
Weight, g/mol:	459.157436
ΔH_f, kcal/mol:	75.1
Dipole, Da:	4.93
IP(EA), eV:	-8.81(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=CC3=C(C2=O)C(=CC=C3)Cl)[C@@H](C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations