ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29726
CHEMBL29726
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H11NO4

Additional synonyms for CHEMBL29726 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@]1(CC[C@@H](C1)C(=O)O)C(=O)O
Standard InChI InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2, ...
Download InChI
Standard InChI Key YFYNOWXBIBKGHB-FFWSUHOLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL29726

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
173.2 173.0688 -0.35 2 100.62 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.11 9.87 -.71 -4.21 0 12 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL29726. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFYNOWXBIBKGHB-FFWSUHOLSA-N
PubChem SID: 11113396 SID: 11113397 SID: 11113398

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29726



BindingDB 50004863
eMolecules 476744
IBM Patent System 6EFB90B0541BDB5F93A342D3798DA4FD
Nikkaji J369.846G
NMRShiftDB 20191628
PDBe C5A
PubChem 6604704
PubChem: Thomson Pharma 16130383
SureChEMBL SCHEMBL481144
ZINC ZINC000001641373

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YFYNOWXBIBKGHB-FFWSUHOLSA-N spacer
spacer