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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14590
CHEMBL14590
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17FO3

Additional synonyms for CHEMBL14590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1(CCCc2ccc(F)cc2)CO1
Standard InChI InChI=1S/C14H17FO3/c1-2-17-13(16)14(10-18-14)9-3-4-11-5-7-12 ...
Download InChI
Standard InChI Key ZXVXHJADXUWSIH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14590

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
252.3 252.1162 2.48 6 38.83 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.69 2.69 1 18 0.58

Structural Alerts

There are 11 structural alerts for CHEMBL14590. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXVXHJADXUWSIH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14590



ACToR 78573-73-6
IBM Patent System 651C1E67BAD8AE08A0DA366FD877F679
Nikkaji J75.672E
PubChem 54222
SureChEMBL SCHEMBL11271864

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