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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114383
CHEMBL114383
Compound Name
ChEMBL Synonyms 2-Fluorobenzoic Acid | 2-Fluoro-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C7H5FO2

Additional synonyms for CHEMBL114383 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1F
Standard InChI InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Standard InChI Key NSTREUWFTAOOKS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114383

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
140.1 140.0274 1.52 1 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.27 - 1.52 -1.58 1 10 0.64

Structural Alerts

There are no structural alerts for CHEMBL114383

Compound Cross References

ChemSpider ChemSpider:NSTREUWFTAOOKS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114383



ACToR 445-29-4 41406-98-8
Brenda 32702 104546 106910
ChEBI 19577
ChemicalBook CB3705564
eMolecules 505868
EPA CompTox Dashboard DTXSID1060001
FDA SRS 64UZ32KOO4
IBM Patent System 4827D9AFE05DAED36AEEC349667ED3D8
KEGG Ligand C02359
Mcule MCULE-2885931404
MolPort MolPort-000-145-907
Nikkaji J26.901H
NMRShiftDB 10024842
PDBe 3U4
PubChem 9935
PubChem: Thomson Pharma 15297329
SureChEMBL SCHEMBL97828
ZINC ZINC000000164451

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