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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1986739
CHEMBL1986739
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H9NO2

Additional synonyms for CHEMBL1986739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=COC(=O)c2ccccc2N1
Standard InChI InChI=1S/C10H9NO2/c1-7-6-13-10(12)8-4-2-3-5-9(8)11-7/h2-6,11 ...
Download InChI
Standard InChI Key JPSAKHXQOLWQHF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1986739

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
175.2 175.0633 2.13 0 38.33 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.58 2.58 1 13 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL1986739. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JPSAKHXQOLWQHF-UHFFFAOYSA-N
PubChem SID: 502083

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1986739



Mcule MCULE-2042168693
PubChem 370884
ZINC ZINC000005499071

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