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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1277740
CHEMBL1277740
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H17ClO3

Additional synonyms for CHEMBL1277740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(cc1)c2cc(Cl)c(O)c(c2)C(=O)O
Standard InChI InChI=1S/C17H17ClO3/c1-17(2,3)12-6-4-10(5-7-12)11-8-13(16(20 ...
Download InChI
Standard InChI Key NIJIATHYPDAVRD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1277740

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
304.8 304.0866 4.71 2 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.46 - 6.46 3.31 2 21 0.84

Structural Alerts

There are no structural alerts for CHEMBL1277740

Compound Cross References

ChemSpider ChemSpider:NIJIATHYPDAVRD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1277740



BindingDB 50330423
PubChem 49844132
PubChem: Thomson Pharma 104172130
ZINC ZINC000064448519

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