PENECA   Click here for help

GtoPdb Ligand ID: 378

Synonyms: 2-phenylethynyl-NECA | 2-phenylethynylNECA
Compound class: Synthetic organic
Comment: There is some variation in the structure for this compound represented on other databases. The structure shown here is that represented in the references [2] and [1] and on ChEMBL.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 148.41
Molecular weight 408.15
XLogP 2.07
No. Lipinski's rules broken 0
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Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2N
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccccc1)nc2N
InChI InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
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Molecular structure representations generated using Open Babel