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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL326294
CHEMBL326294
Compound Name ISATIN
ChEMBL Synonyms Isatin
Max Phase 0
Trade Names
Molecular Formula C8H5NO2

Additional synonyms for CHEMBL326294 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1Nc2ccccc2C1=O
Standard InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10, ...
Download InChI
Standard InChI Key JXDYKVIHCLTXOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL326294

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
147.1 147.032 0.82 0 46.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.34 - 1.38 1.38 1 11 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL326294. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXDYKVIHCLTXOP-UHFFFAOYSA-N
PubChem SID: 144210074 SID: 47193744
Wikipedia Isatin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL326294



ACToR 5815-00-9 91-56-5
BindingDB 11022
Brenda 805 135332 163986
ChEBI 27539
ChemicalBook CB2447182
DrugBank DB02095
eMolecules 479001
EPA CompTox Dashboard DTXSID3038694
FDA SRS 82X95S7M06
Human Metabolome Database HMDB0061933
IBM Patent System 76E065779A7EA8688BF0F6F1DA451280 C3620FECE791BE033257C4EAE50F98B6 89BAFC38DE07A0F0BACAB0EC910DEDA9
KEGG Ligand C11129
Mcule MCULE-2273580482
Metabolights MTBLC27539
MolPort MolPort-000-871-222
Nikkaji J608.794I J4.342G
NMRShiftDB 10006008
PDBe ISN
PubChem 7054
PubChem: Thomson Pharma 15165149
Rhea 27539
SureChEMBL SCHEMBL34016
ZINC ZINC000002047514

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