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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1968762
CHEMBL1968762
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2O2

Additional synonyms for CHEMBL1968762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)N(O)C(C)(C)[N+](=C1c2ccccc2)[O-]
Standard InChI InChI=1S/C13H18N2O2/c1-12(2)11(10-8-6-5-7-9-10)14(16)13(3,4) ...
Download InChI
Standard InChI Key MLSJXLQAJPYPSI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1968762

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
234.3 234.1368 2.21 1 49.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.49 1.55 -.37 -.43 1 17 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL1968762. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLSJXLQAJPYPSI-UHFFFAOYSA-N
PubChem SID: 509759

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1968762



ACToR 18796-03-7 18796-01-5
eMolecules 29541135
EPA CompTox Dashboard DTXSID30172123
IBM Patent System 47EEE55F39B2DE34E5AD2FCB97987B2C
Nikkaji J586.549B
PubChem 378672
SureChEMBL SCHEMBL7517831
ZINC ZINC000000120643

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