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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1310030
CHEMBL1310030
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15NO4

Additional synonyms for CHEMBL1310030 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(C(=O)CC)C1=C(O)C(=O)c2ccccc2C1=O
Standard InChI InChI=1S/C15H15NO4/c1-3-11(17)16(4-2)12-13(18)9-7-5-6-8-10(9 ...
Download InChI
Standard InChI Key XRYIHYRFQLWYSS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1310030

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
273.3 273.1001 2.09 3 74.68 ACID


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
5.24 - 1.38 -.77 1 20 0.91

Structural Alerts

There are 6 structural alerts for CHEMBL1310030. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XRYIHYRFQLWYSS-UHFFFAOYSA-N
PubChem SID: 17413536

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1310030



MolPort MolPort-002-177-948
ZINC ZINC000022135370

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