Geometry & MOs

Info

ID:	184522
PubChem CID:	77171974
Reduced:	ClSO3N5C20H26 (1)
Stoich.:	ABC3D5E20F26 (1)
Weight, g/mol:	356.166684
ΔH_f, kcal/mol:	-119.6
Dipole, Da:	2.03
IP(EA), eV:	-8.98(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-aminopropoxy)-7-fluoro-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one;hydrochloride

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)NC3CC4C(=O)N(C(=O)N4C3)C)C5CCCCC5.Cl

DOS

IR

Vibrations