[3H]ETB-TBOA   

GtoPdb Ligand ID: 4492

Synonyms: [3H]-ETB-TBOA
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 138.95
Molecular weight 386.15
XLogP -0.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1ccc(cc1)C(=O)Nc1cccc(c1)COC(C(C(=O)O)N)C(=O)O
Isomeric SMILES C([3H])C(c1ccc(cc1)C(=O)Nc1cccc(c1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O)[3H]
InChI InChI=1S/C20H22N2O6/c1-2-12-6-8-14(9-7-12)18(23)22-15-5-3-4-13(10-15)11-28-17(20(26)27)16(21)19(24)25/h3-10,16-17H,2,11,21H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17-/m0/s1/i1T,2T/t2?,16-,17-
InChI Key GFSLJGCKUUCABJ-YQFXYRMXSA-N

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