geranyl biphosphonate   

GtoPdb Ligand ID: 3175

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 134.68
Molecular weight 312.09
XLogP 0.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCC(P(=O)(O)O)P(=O)(O)O)CCC=C(C)C
Isomeric SMILES C/C(=C\CC(P(=O)(O)O)P(=O)(O)O)/CCC=C(C)C
InChI InChI=1S/C11H22O6P2/c1-9(2)5-4-6-10(3)7-8-11(18(12,13)14)19(15,16)17/h5,7,11H,4,6,8H2,1-3H3,(H2,12,13,14)(H2,15,16,17)/b10-7+
InChI Key HMRLDZHPNDPQNS-JXMROGBWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(3E)-4,8-dimethyl-1-phosphononona-3,7-dien-1-yl]phosphonic acid
Database Links
ChEMBL Ligand CHEMBL84909
GtoPdb PubChem SID 135650303
PubChem CID 10086833
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