Geometry & MOs

Info

ID:	80323
PubChem CID:	49834043
Reduced:	OSN7C26H31 (1)
Stoich.:	ABC7D26E31 (1)
Weight, g/mol:	294.136828
ΔH_f, kcal/mol:	88.72
Dipole, Da:	2.94
IP(EA), eV:	-8.48(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-aminopropoxy)-3-phenyl-2H-isoquinolin-1-one

Drug info:

PubChemData

Smile

C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=CN=CC6=C5C=CN6)N7CCOCC7

DOS

IR

Vibrations