Geometry & MOs

Info

ID:	161489
PubChem CID:	57391797
Reduced:	SF3N3O4C23H26 (1)
Stoich.:	AB3C3D4E23F26 (1)
Weight, g/mol:	443.03684
ΔH_f, kcal/mol:	-295.32
Dipole, Da:	7.2
IP(EA), eV:	-9.33(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one

Drug info:

PubChemData

Smile

C1C[C@H]([C@@H](C[C@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CS(=O)(=O)C3=CC=CC=C3)N

DOS

IR

Vibrations