[3H]tiagabine   Click here for help

GtoPdb Ligand ID: 4685

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 97.02
Molecular weight 375.13
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C
Isomeric SMILES OC(=O)[C@@H]1CCCN(C1)CC/C=C(/c1sccc1C)\c1sccc1C
InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChI Key PBJUNZJWGZTSKL-MRXNPFEDSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel