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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309564
CHEMBL1309564
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16ClNO4

Additional synonyms for CHEMBL1309564 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)c(NC(=O)C2CCCO2)cc1Cl
Standard InChI InChI=1S/C13H16ClNO4/c1-17-11-7-12(18-2)9(6-8(11)14)15-13(16 ...
Download InChI
Standard InChI Key PJOLWUAXEBXRMQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309564

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
285.7 285.0768 2.47 4 56.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.77 1.52 1.9 1.9 1 19 0.92

Structural Alerts

There are no structural alerts for CHEMBL1309564

Compound Cross References

ChemSpider ChemSpider:PJOLWUAXEBXRMQ-UHFFFAOYSA-N
PubChem SID: 47204274

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309564



eMolecules 1466806
Mcule MCULE-2106720310
MolPort MolPort-002-000-647
PubChem 2936716

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