compound 12 [PMID: 20299227]   Click here for help

GtoPdb Ligand ID: 3134

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 4
Rotatable bonds 9
Topological polar surface area 182.83
Molecular weight 392.05
XLogP 0.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OP(=O)(C(P(=O)(O)O)CCCCOc1nonc1c1ccccc1)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)CCCCOc1nonc1c1ccccc1)O
InChI InChI=1S/C13H18N2O8P2/c16-24(17,18)11(25(19,20)21)8-4-5-9-22-13-12(14-23-15-13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,16,17,18)(H2,19,20,21)
InChI Key NPUHGRMCBDPTIW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{5-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]-1-phosphonopentyl}phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1090779
GtoPdb PubChem SID 135649820
PubChem CID 46885682
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