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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1774756
CHEMBL1774756
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9NO2

Additional synonyms for CHEMBL1774756 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)C=CC1=O
Standard InChI InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
Standard InChI Key DABFKTHTXOELJF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1774756

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 0.32 2 37.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.32 1.32 0 10 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL1774756. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DABFKTHTXOELJF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1774756



ACToR 26714-88-5 21746-40-7
Brenda 58853
eMolecules 521711
EPA CompTox Dashboard DTXSID50176143
IBM Patent System B8D7052592BA9CEC8873DE5C75378199
Mcule MCULE-3671722315
MolPort MolPort-000-385-080
Nikkaji J225.432H
PubChem 89033
PubChem: Thomson Pharma 81074064
SureChEMBL SCHEMBL151770
ZINC ZINC000001751808

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