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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1573641
CHEMBL1573641
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15NO3

Additional synonyms for CHEMBL1573641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#CCCCC(=O)Nc1cccc(c1)C(=O)O
Standard InChI InChI=1S/C14H15NO3/c1-2-3-4-5-9-13(16)15-12-8-6-7-11(10-12)1 ...
Download InChI
Standard InChI Key MRBYHBVROADGPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1573641

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
245.3 245.1052 2.52 5 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.07 - 2.48 -.44 1 18 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL1573641. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MRBYHBVROADGPE-UHFFFAOYSA-N
PubChem SID: 4252104

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1573641



eMolecules 6690979
Mcule MCULE-4446819077
PubChem 3245699

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