Geometry & MOs

Info

ID:	38377
PubChem CID:	8034051
Reduced:	OS2N4H14C17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	409.167594
ΔH_f, kcal/mol:	81.08
Dipole, Da:	5.86
IP(EA), eV:	-9.05(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=CC4=NSN=C4C=C3

DOS

IR

Vibrations