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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3114404
CHEMBL3114404
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12ClNO

Additional synonyms for CHEMBL3114404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.NCc1ccccc1CO
Standard InChI InChI=1S/C8H11NO.ClH/c9-5-7-3-1-2-4-8(7)6-10;/h1-4,10H,5-6,9 ...
Download InChI
Standard InChI Key AVJCDPZZYDVZIL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3114404

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
137.2 137.0841 0.33 2 46.25 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.95 .31 -1.28 1 10 0.62

Structural Alerts

There are no structural alerts for CHEMBL3114404

Compound Cross References

ChemSpider ChemSpider:AVJCDPZZYDVZIL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3114404



EPA CompTox Dashboard DTXSID80500674
MolPort MolPort-035-676-893
PubChem 12504716
SureChEMBL SCHEMBL8987512

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