Geometry & MOs

Info

ID:	255669
PubChem CID:	103133924
Reduced:	ON3C17H17 (1)
Stoich.:	AB3C17D17 (1)
Weight, g/mol:	229.110279
ΔH_f, kcal/mol:	42.21
Dipole, Da:	3.44
IP(EA), eV:	-9.47(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isoquinolin-8-yl-4-methoxybutan-1-one

Drug info:

PubChemData

Smile

CCC1=NN(C(=C1)C(=O)C2=CC=CC3=C2C=NC=C3)CC

DOS

IR

Vibrations