Geometry & MOs

Info

ID:	300015
PubChem CID:	118043827
Reduced:	ON7H23C24 (1)
Stoich.:	AB7C23D24 (1)
Weight, g/mol:	445.141786
ΔH_f, kcal/mol:	76.21
Dipole, Da:	6.14
IP(EA), eV:	-8.59(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C=C(N(C2=O)C3=CC=CC=C3C)[C@@H](C)NC4=NC(=NC5=C4NC=N5)N

DOS

IR

Vibrations