α-fluoromethylenephosphonate   Click here for help

GtoPdb Ligand ID: 2915

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 22
Topological polar surface area 102.87
Molecular weight 466.29
XLogP 7.33
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)OCC(CC(P(=O)(O)O)F)OC
Isomeric SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CC(P(=O)(O)O)F)OC
InChI InChI=1S/C23H44FO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)30-20-21(29-2)19-22(24)31(26,27)28/h10-11,21-22H,3-9,12-20H2,1-2H3,(H2,26,27,28)/b11-10+/t21-,22?/m0/s1
InChI Key KGVHPTQYUKZZPY-VXECIVMWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3S)-1-fluoro-3-methoxy-4-[(9E)-octadec-9-enoyloxy]butyl]phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL190717
GtoPdb PubChem SID 135649923
PubChem CID 44400349
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