Geometry & MOs

Info

ID:	85568
PubChem CID:	49876980
Reduced:	ClSO3N4H20C27 (1)
Stoich.:	ABC3D4E20F27 (1)
Weight, g/mol:	402.119158
ΔH_f, kcal/mol:	139.61
Dipole, Da:	8.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.795583
Charge, e:	-1

Chem-info

IUPAC name:

2-tert-butyl-7-chloro-9-(2-fluorophenyl)-1,2,3,4-tetrahydroacridine;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=C2)C4=CC=CC=C4)CSC5=NC=CC=N5.[Cl-]

DOS

IR

Vibrations