compound 2e [PMID: 7629799]   Click here for help

GtoPdb Ligand ID: 3064

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 11
Topological polar surface area 134.68
Molecular weight 368.15
XLogP 2.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCCCCC(P(=O)(O)O)P(=O)(O)O)CCC=C(C)C
Isomeric SMILES C/C(=C\CCCCCC(P(=O)(O)O)P(=O)(O)O)/CCC=C(C)C
InChI InChI=1S/C15H30O6P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(22(16,17)18)23(19,20)21/h9-10,15H,4-8,11-12H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-10+
InChI Key YCVCYJHGGKYDRH-GXDHUFHOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(7E)-8,12-dimethyl-1-phosphonotrideca-7,11-dien-1-yl]phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL87199
GtoPdb PubChem SID 135649859
PubChem CID 10339001
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