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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL237459
CHEMBL237459
Compound Name
ChEMBL Synonyms SR-1C7
Max Phase 0
Trade Names
Molecular Formula C5H5NO

Additional synonyms for CHEMBL237459 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccncc1
Standard InChI InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
Standard InChI Key GCNTZFIIOFTKIY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL237459

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
95.1 95.0371 0.79 0 33.12 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.19 10.18 .22 -1.59 1 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL237459

Compound Cross References

ChemSpider ChemSpider:GCNTZFIIOFTKIY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL237459



ACToR 108-96-3 3454-03-3
Brenda 10837 49382 107149
ChEBI 87614 133125
ChemicalBook CB6303828
eMolecules 479284 718431
EPA CompTox Dashboard DTXSID2052310
FDA SRS 3P2MV07G53
IBM Patent System ECAB4A016180A3606C1F5CB627BE264A 8DA73107BA8CD7EF7165DF5CD4BD73F7
Mcule MCULE-8174139341
MolPort MolPort-001-759-198 MolPort-001-792-348
Nikkaji J94.859D J102.045E
NMRShiftDB 10024219
PDBe CQG
PubChem 12290
PubChem: Thomson Pharma 15486471 15146354
SureChEMBL SCHEMBL3107
ZINC ZINC000086012953

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