[3H]CGP39653   

GtoPdb Ligand ID: 4078

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 130.66
Molecular weight 237.08
XLogP -3.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCC(=CC(C(=O)O)N)CP(=O)(O)O
Isomeric SMILES CCCC(=CC(C(=O)O)N)CP(=O)(O)O
InChI InChI=1S/C8H16NO5P/c1-2-3-6(5-15(12,13)14)4-7(9)8(10)11/h4,7H,2-3,5,9H2,1H3,(H,10,11)(H2,12,13,14)
InChI Key ZEFQYTSQDVUMEU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-amino-4-(phosphonomethyl)hept-3-enoic acid
Database Links
GtoPdb PubChem SID 178100901
PubChem CID 114756
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