isonipecotic acid   Click here for help

GtoPdb Ligand ID: 4227

PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 49.33
Molecular weight 129.08
XLogP -0.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCNCC1
Isomeric SMILES OC(=O)C1CCNCC1
InChI InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
InChI Key SRJOCJYGOFTFLH-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel