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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1329793
CHEMBL1329793
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H9N

Additional synonyms for CHEMBL1329793 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c[nH]c2ccccc12
Standard InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
Standard InChI Key ZFRKQXVRDFCRJG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1329793

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
131.2 131.0735 2.48 0 15.79 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.62 2.62 2 10 0.56

Structural Alerts

There are no structural alerts for CHEMBL1329793

Compound Cross References

ChemSpider ChemSpider:ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PubChem SID: 170465747 SID: 57260108

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1329793



ACToR 9009-96-5
Brenda 95017 19985 21632
ChEBI 9171
eMolecules 531497
EPA CompTox Dashboard DTXSID8021775
FDA SRS 9W945B5H7R
Human Metabolome Database HMDB0000466
IBM Patent System 8A45D3F716C8F8FDA5AFDD76F3577464 92B85BD23E3761A24DDB4B505971AD30
KEGG Ligand C08313
LINCS LSM-3655
Mcule MCULE-8593828076
Metabolights MTBLC9171
MolPort MolPort-001-759-337
Nikkaji J3.211E
NMRShiftDB 10018779
PubChem 6736
PubChem: Thomson Pharma 15388397
SureChEMBL SCHEMBL5396
ZINC ZINC000000897468

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