Geometry & MOs

Info

ID:	80429
PubChem CID:	49834413
Reduced:	BrN8C24H27 (1)
Stoich.:	AB8C24D27 (1)
Weight, g/mol:	440.18667
ΔH_f, kcal/mol:	105.85
Dipole, Da:	4.49
IP(EA), eV:	-8.07(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-chloro-3-methoxyphenyl)-5-methyl-4-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC5=C4N=C(N5)C)Br

DOS

IR

Vibrations