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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1575580
CHEMBL1575580
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16ClNO2

Additional synonyms for CHEMBL1575580 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCCNC(=O)\C=C\c1cccc(Cl)c1
Standard InChI InChI=1S/C13H16ClNO2/c1-17-9-3-8-15-13(16)7-6-11-4-2-5-12(14 ...
Download InChI
Standard InChI Key XRCUVMHEQPENRU-VOTSOKGWSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1575580

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
253.7 253.087 2.1 6 38.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.11 2.11 1 17 0.62

Structural Alerts

There are 7 structural alerts for CHEMBL1575580. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XRCUVMHEQPENRU-VOTSOKGWSA-N
PubChem SID: 17414643

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1575580



eMolecules 25952312
Mcule MCULE-9479976786
MolPort MolPort-001-624-498
PubChem 2169930
ZINC ZINC000002774424

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