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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1314174
CHEMBL1314174
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9NO3

Additional synonyms for CHEMBL1314174 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC(O)C2=CC(=O)C(=O)C=C12
Standard InChI InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9, ...
Download InChI
Standard InChI Key RPHLQSHHTJORHI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1314174

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
179.2 179.0582 -0.75 0 57.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 3.3 -1.43 -1.43 0 13 0.39

Structural Alerts

There are 7 structural alerts for CHEMBL1314174. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RPHLQSHHTJORHI-UHFFFAOYSA-N
PubChem SID: 26756703

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1314174



ACToR 54-06-8
Brenda 15613 76004
eMolecules 534401
Human Metabolome Database HMDB0012884
IBM Patent System 1BB6E74FBADEA03E237ACAE8F8417CC6
Nikkaji J26.084C
PubChem 5898
PubChem: Thomson Pharma 15487248
Recon CE5536
SureChEMBL SCHEMBL61927

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