5'-fluoroindirubinoxime   Click here for help

GtoPdb Ligand ID: 4855

Compound class: Synthetic organic
Comment: Representations of the structure of this ligand vary slightly across other resources from the structure shown here. They include CHEMBL1077291 and CID 11580208.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 0
Topological polar surface area 73.72
Molecular weight 295.08
XLogP 3.44
No. Lipinski's rules broken 0
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Canonical SMILES ON=C1C(=C2C(=O)Nc3c2cc(F)cc3)Nc2c1cccc2
Isomeric SMILES O/N=C\1/C(=C/2\C(=O)Nc3c2cc(F)cc3)/Nc2c1cccc2
InChI InChI=1S/C16H10FN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18,22H,(H,19,21)/b15-13+,20-14+
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InChI standard identifier Download
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Molecular structure representations generated using Open Babel