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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1492874
CHEMBL1492874
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H7N

Additional synonyms for CHEMBL1492874 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C#N
Standard InChI InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
Standard InChI Key LRDFRRGEGBBSRN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1492874

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
69.1 69.0578 1.17 0 23.79 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .53 .53 0 5 0.42

Structural Alerts

There are no structural alerts for CHEMBL1492874

Compound Cross References

ChemSpider ChemSpider:LRDFRRGEGBBSRN-UHFFFAOYSA-N
PubChem SID: 144209127 SID: 144213359 SID: 17389316

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1492874



ACToR 78-82-0
Brenda 5559 169613 212594
ChEBI 28638
eMolecules 518717
EPA CompTox Dashboard DTXSID5026461
FDA SRS 699AWF2WV2
IBM Patent System 00EB744ACC3BAD632159C5716C4244C9
KEGG Ligand C02420
Mcule MCULE-8390118776
MolPort MolPort-001-770-812
Nikkaji J1.959C
NMRShiftDB 10017068
PubChem 6559
PubChem: Thomson Pharma 14747307
Rhea 28638
SureChEMBL SCHEMBL14877
ZINC ZINC000000901364

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