Geometry & MOs

Info

ID:	413084
PubChem CID:	135086028
Reduced:	BrOC14H17 (1)
Stoich.:	ABC14D17 (1)
Weight, g/mol:	376.015863
ΔH_f, kcal/mol:	-5.32
Dipole, Da:	3.84
IP(EA), eV:	-9.68(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)-1-(4-fluorophenyl)but-3-en-2-one

Drug info:

PubChemData

Smile

CCCCCC#CC(C1=CC=CC=C1Br)O

DOS

IR

Vibrations