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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426700
CHEMBL2426700
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17NO

Additional synonyms for CHEMBL2426700 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)[C@@H]2C[C@H]1C(=CC2=O)\C=C\c3ccncc3
Standard InChI InChI=1S/C16H17NO/c1-16(2)13-10-14(16)15(18)9-12(13)4-3-11-5 ...
Download InChI
Standard InChI Key SIOSLVBHPPKYOE-PUWCWTCHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426700

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
239.3 239.131 3.27 2 29.96 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.77 3.06 3.05 1 18 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL2426700. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SIOSLVBHPPKYOE-PUWCWTCHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426700



PubChem 72191996
SureChEMBL SCHEMBL16612614
ZINC ZINC000096931812

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