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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1576831
CHEMBL1576831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17NO2

Additional synonyms for CHEMBL1576831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1CNC(=O)C2CCC2
Standard InChI InChI=1S/C13H17NO2/c1-16-12-8-3-2-5-11(12)9-14-13(15)10-6-4- ...
Download InChI
Standard InChI Key XSKLWOJKWFIIIN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1576831

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
219.3 219.1259 2.15 4 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
- - 1.99 1.99 1 16 0.84

Structural Alerts

There are no structural alerts for CHEMBL1576831

Compound Cross References

ChemSpider ChemSpider:XSKLWOJKWFIIIN-UHFFFAOYSA-N
PubChem SID: 22414726

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1576831



eMolecules 3963910
Mcule MCULE-3653048125
MolPort MolPort-001-533-199
PubChem 831463
ZINC ZINC000000355200

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