Geometry & MOs

Info

ID:	405378
PubChem CID:	135073707
Reduced:	BrFOH14C16 (1)
Stoich.:	ABCD14E16 (1)
Weight, g/mol:	439.124215
ΔH_f, kcal/mol:	-43.68
Dipole, Da:	2.11
IP(EA), eV:	-9.64(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-5-(2-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-(2-phenylethynyl)pent-2-en-4-ynamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)C(CC2=CC=CC=C2)(F)Br

DOS

IR

Vibrations