Geometry & MOs

Info

ID:	139272
PubChem CID:	52501709
Reduced:	FSN3O4C21H27 (1)
Stoich.:	ABC3D4E21F27 (1)
Weight, g/mol:	435.162806
ΔH_f, kcal/mol:	-155.2
Dipole, Da:	7.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752671
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CCCN\3C(=O)CS/C3=C\C(=O)OC)F

DOS

IR

Vibrations