Geometry & MOs

Info

ID:	327993
PubChem CID:	126691653
Reduced:	F4N4O5H30C36 (1)
Stoich.:	A4B4C5D30E36 (1)
Weight, g/mol:	246.051464
ΔH_f, kcal/mol:	-280.01
Dipole, Da:	11.99
IP(EA), eV:	-9.04(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[5-(4-fluorophenyl)thiophen-2-yl]but-2-en-1-one

Drug info:

PubChemData

Smile

C[C@H]1C(OC(=O)N1CC2=C(C=CC(=N2)N3CCC3)C4=C(C=C(C(=C4)C5=C(C=C(C=C5)C(=O)O)C)F)OC)C6=CC(=CC(=C6)C#N)C(F)(F)F

DOS

IR

Vibrations