NE58043   

GtoPdb Ligand ID: 3179

Synonyms: NE 58043
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 147.57
Molecular weight 267.01
XLogP -2.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)Cc1cccnc1)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)Cc1cccnc1)O
InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)4-6-2-1-3-8-5-6/h1-3,5,7H,4H2,(H2,9,10,11)(H2,12,13,14)
InChI Key KZMOFWIRXNQJET-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
Synonyms
NE 58043
Database Links
CAS Registry No. 105462-25-7 (source: Scifinder)
ChEMBL Ligand CHEMBL98110
GtoPdb PubChem SID 135650702
PubChem CID 10468166
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