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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1277646
CHEMBL1277646
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15ClO4

Additional synonyms for CHEMBL1277646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(C)c1ccc(cc1)c2cc(Cl)c(O)c(c2)C(=O)O
Standard InChI InChI=1S/C16H15ClO4/c1-9(21-2)10-3-5-11(6-4-10)12-7-13(16(19 ...
Download InChI
Standard InChI Key AHDGHYOEEDRIDO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1277646

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
306.8 306.0659 4.12 4 66.76 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.4 - 4.66 1.51 2 21 0.89

Structural Alerts

There are no structural alerts for CHEMBL1277646

Compound Cross References

ChemSpider ChemSpider:AHDGHYOEEDRIDO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1277646



BindingDB 50330430
PubChem 49844129
PubChem: Thomson Pharma 104172127

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