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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13757
CHEMBL13757
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H20O

Additional synonyms for CHEMBL13757 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cccc2c1OCC2(C)C
Standard InChI InChI=1S/C14H20O/c1-13(2,3)10-7-6-8-11-12(10)15-9-14(11,4)5/ ...
Download InChI
Standard InChI Key XPMZKMOUKYQSPE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13757

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
204.3 204.1514 3.65 0 9.23 -


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
- - 4.14 4.14 1 15 0.63

Structural Alerts

There are no structural alerts for CHEMBL13757

Compound Cross References

ChemSpider ChemSpider:XPMZKMOUKYQSPE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13757



IBM Patent System 54485C29DA2EE01FC891BEE9D2DE9C23
PubChem 11805831
PubChem: Thomson Pharma 16920140
SureChEMBL SCHEMBL2692662
ZINC ZINC000036448692

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