RS 93520   Click here for help

GtoPdb Ligand ID: 1886

Synonyms: RS 93427-007  | RS-93520
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 77.76
Molecular weight 346.21
XLogP 3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCC=C1CC2C1CCC(C2C#CC(C1CCCCC1)O)O
Isomeric SMILES OC(=O)CC/C=C/1\C[C@H]2[C@H]1CC[C@@H]([C@H]2C#C[C@H](C1CCCCC1)O)O
InChI InChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18-,19+,20-/m0/s1
InChI Key LOWIKMYPLIPDBI-VQWMHQLJSA-N
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Molecular structure representations generated using Open Babel