Geometry & MOs

Info

ID:	67140
PubChem CID:	46505940
Reduced:	NBr2O3H23C24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	451.137083
ΔH_f, kcal/mol:	-30.53
Dipole, Da:	3.48
IP(EA), eV:	-8.98(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4E)-8-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methylidene]-8-azabicyclo[3.2.1]octan-3-one

Drug info:

PubChemData

Smile

CN1C2/C(=C\C3=C(C=CC(=C3)Br)OC)/C(=O)/C(=C/C4=C(C=CC(=C4)Br)OC)/C1CC2

DOS

IR

Vibrations