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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91005
CHEMBL91005
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H12N2O

Additional synonyms for CHEMBL91005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN[C@@H](C1)c2oc3cccnc3c2
Standard InChI InChI=1S/C11H12N2O/c1-3-8(12-5-1)11-7-9-10(14-11)4-2-6-13-9/ ...
Download InChI
Standard InChI Key QULUBEZVAACGFX-QMMMGPOBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL91005

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
188.2 188.095 2.25 1 38.06 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.33 1.49 -.37 2 14 0.75

Structural Alerts

There are no structural alerts for CHEMBL91005

Compound Cross References

ChemSpider ChemSpider:QULUBEZVAACGFX-QMMMGPOBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91005



BindingDB 50290629
PubChem 15389735
SureChEMBL SCHEMBL7842456

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