Geometry & MOs

Info

ID:	80464
PubChem CID:	49834585
Reduced:	NOC11H12 (2)
Stoich.:	ABC11D12 (2)
Weight, g/mol:	328.122321
ΔH_f, kcal/mol:	-29.54
Dipole, Da:	5.54
IP(EA), eV:	-8.54(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-aminoethoxy)-7-fluoro-3-(4-methoxyphenyl)-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1CCN(C1)CCCOC2=C(NC(=O)C3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations