compound 8g [PMID: 21444206]   Click here for help

GtoPdb Ligand ID: 5739

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 140.44
Molecular weight 507.14
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(CC1)Sc1ncnc2c1cnn2c1ccc(cc1F)S(=O)(=O)C)OC(C)(C)C
Isomeric SMILES O=C(N1CCC(CC1)Sc1ncnc2c1cnn2c1ccc(cc1F)S(=O)(=O)C)OC(C)(C)C
InChI InChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)27-9-7-14(8-10-27)33-20-16-12-26-28(19(16)24-13-25-20)18-6-5-15(11-17(18)23)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3
InChI Key KRCCTTRJUJRZKA-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel