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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39573
CHEMBL39573
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13NO4

Additional synonyms for CHEMBL39573 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H]([C@@H]1[C@H]([C@@H]1c2ccccc2)C(=O)O)C(=O)O
Standard InChI InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1- ...
Download InChI
Standard InChI Key IFLWVSHRWAIVQF-KATARQTJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL39573

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
235.2 235.0845 -2.22 4 100.62 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.4 9.83 .62 -2.88 1 17 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL39573. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IFLWVSHRWAIVQF-KATARQTJSA-N
Wikipedia PCCG-4

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39573



BindingDB 50076393
eMolecules 715728
Guide to Pharmacology 3335
IBM Patent System AC27FDFD3F092055119071989E903A33
Nikkaji J747.628K
PubChem 5311344
PubChem: Thomson Pharma 15764105
SureChEMBL SCHEMBL1308759

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