Geometry & MOs

Info

ID:	50002
PubChem CID:	11538706
Reduced:	OSN5C22H23 (1)
Stoich.:	ABC5D22E23 (1)
Weight, g/mol:	406.126361
ΔH_f, kcal/mol:	111.92
Dipole, Da:	1.64
IP(EA), eV:	-8.39(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3-phenylprop-2-yn-1-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC2=CC3=N/C(=C/4\C=C(NNC4=O)C5=CSC=C5)/C=C3C=C2

DOS

IR

Vibrations