NE21650   

GtoPdb Ligand ID: 3167

Synonyms: NE 21650
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 180.93
Molecular weight 297.02
XLogP -3.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES Nc1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)
InChI Key VJXYJONFUZXZJZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[2-(2-aminophenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Synonyms
NE 21650
Database Links
CAS Registry No. 427899-21-6 (source: Scifinder)
ChEMBL Ligand CHEMBL414849
GtoPdb PubChem SID 135650699
PubChem CID 9994754
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