piridronic acid   

GtoPdb Ligand ID: 3183

Synonyms: NE 97221 | NE-97221 | NE97221
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 -2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)Cc1ccccn1)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)Cc1ccccn1)O
InChI InChI=1S/C7H11NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h1-4,7H,5H2,(H2,9,10,11)(H2,12,13,14)
InChI Key NGMZSXZBZNXBGX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-phosphono-2-(pyridin-2-yl)ethyl]phosphonic acid
International Nonproprietary Names
INN number INN
6043 piridronic acid
Synonyms
NE 97221 | NE-97221 | NE97221
Database Links
CAS Registry No. 75755-07-6 (source: Scifinder)
ChEMBL Ligand CHEMBL99369
GtoPdb PubChem SID 135650705
PubChem CID 57637
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