NE10790   

GtoPdb Ligand ID: 3165

Synonyms: NE 10790
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 137.76
Molecular weight 247.02
XLogP -2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(P(=O)(O)O)(Cc1cccnc1)O
Isomeric SMILES OC(=O)C(P(=O)(O)O)(Cc1cccnc1)O
InChI InChI=1S/C8H10NO6P/c10-7(11)8(12,16(13,14)15)4-6-2-1-3-9-5-6/h1-3,5,12H,4H2,(H,10,11)(H2,13,14,15)
InChI Key FJVYPXVLXQXDHM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-hydroxy-2-phosphono-3-(pyridin-3-yl)propanoic acid
Synonyms
NE 10790
Database Links
CAS Registry No. 152831-36-2 (source: Scifinder)
ChEMBL Ligand CHEMBL397829
GtoPdb PubChem SID 135650697
PubChem CID 10014835
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