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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1275725
CHEMBL1275725
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9FO3

Additional synonyms for CHEMBL1275725 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(cc(F)c1O)c2ccccc2
Standard InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13( ...
Download InChI
Standard InChI Key TWDUDGDZLVAYPU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1275725

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
232.2 232.0536 2.9 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
2.48 - 4.19 1.04 2 17 0.84

Structural Alerts

There are no structural alerts for CHEMBL1275725

Compound Cross References

ChemSpider ChemSpider:TWDUDGDZLVAYPU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1275725



BindingDB 50330426
Brenda 82633
IBM Patent System 4CF6AC82E5CDCD338A29CDE419912E1B
PubChem 49843989
PubChem: Thomson Pharma 104171967
SureChEMBL SCHEMBL6055013
ZINC ZINC000064448745

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