Geometry & MOs

Info

ID:	80461
PubChem CID:	49834578
Reduced:	O3N8C28H38 (1)
Stoich.:	A3B8C28D38 (1)
Weight, g/mol:	310.131742
ΔH_f, kcal/mol:	-31.98
Dipole, Da:	7.37
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-aminoethoxy)-3-(4-methoxyphenyl)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

CC(C)(C1CCN(CC1)CC2=NC3=C(N2C)N=C(N=C3N4CCOCC4)N5C6=CC=CC=C6N=C5COC)O

DOS

IR

Vibrations