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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12014
CHEMBL12014
Compound Name HARMAN
ChEMBL Synonyms harman | Harmane Hydrochloride | Harmane
Max Phase 0
Trade Names
Molecular Formula C12H10N2

Additional synonyms for CHEMBL12014 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nccc2c3ccccc3[nH]c12
Standard InChI InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h ...
Download InChI
Standard InChI Key PSFDQSOCUJVVGF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12014

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
182.2 182.0844 3.02 0 28.68 BASE


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
- 8.62 3.06 1.83 3 14 0.57

Structural Alerts

There are no structural alerts for CHEMBL12014

Compound Cross References

ChemSpider ChemSpider:PSFDQSOCUJVVGF-UHFFFAOYSA-N
PubChem SID: 11111276 SID: 11111277 SID: 11113939 SID: 124880330 SID: 124880332 SID: 124880334 SID: 26747158 SID: 26752092 SID: 49647165 SID: 50104745 SID: 50104746 SID: 85231077 SID: 90341719

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12014



ACToR 486-84-0
BindingDB 50013786
Brenda 5155 5773
ChEBI 5623
eMolecules 477806
EPA CompTox Dashboard DTXSID80197568
FDA SRS 82D6J0535P
Human Metabolome Database HMDB0035196
IBM Patent System 2399568CE0D43B93C3C2CF87A9CD8762
KEGG Ligand C09209
LINCS LSM-19989
Mcule MCULE-7967173312
Metabolights MTBLC5623
MolPort MolPort-000-875-443
Nikkaji J1.550D
NMRShiftDB 10018197
PubChem 5281404
PubChem: Thomson Pharma 15120650
Recon C09209
SureChEMBL SCHEMBL141723
ZINC ZINC000006069162

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