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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1956578
CHEMBL1956578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9NO2

Additional synonyms for CHEMBL1956578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC(=C\C(=N/O)\O1)C
Standard InChI InChI=1S/C7H9NO2/c1-5-3-6(2)10-7(4-5)8-9/h3-4,9H,1-2H3/b8-7+
Standard InChI Key RGIHLYZDGZKVDV-BQYQJAHWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1956578

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
139.2 139.0633 1.19 0 45.73 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
11.65 - 1.29 1.29 1 10 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL1956578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGIHLYZDGZKVDV-BQYQJAHWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1956578



BindingDB 50366036
PubChem 57345662
PubChem: Thomson Pharma 136367153

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