Geometry & MOs

Info

ID:	139271
PubChem CID:	52501708
Reduced:	BrON6H19C20 (1)
Stoich.:	ABC6D19E20 (1)
Weight, g/mol:	436.170631
ΔH_f, kcal/mol:	119.38
Dipole, Da:	4.18
IP(EA), eV:	-9.4(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl (2Z)-2-[3-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)N2C=NC=N2)N(C)CC3=NN=C(O3)C4=CC(=CC=C4)Br

DOS

IR

Vibrations