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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1601137
CHEMBL1601137
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17NO2

Additional synonyms for CHEMBL1601137 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=N[C@H](CO2)C(C)C
Standard InChI InChI=1S/C13H17NO2/c1-9(2)12-8-16-13(14-12)10-4-6-11(15-3)7- ...
Download InChI
Standard InChI Key JNBQJAWZIPMTSN-GFCCVEGCSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1601137

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
219.3 219.1259 2.5 3 30.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.17 2.88 2.88 1 16 0.78

Structural Alerts

There are no structural alerts for CHEMBL1601137

Compound Cross References

ChemSpider ChemSpider:JNBQJAWZIPMTSN-GFCCVEGCSA-N
PubChem SID: 29216022

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1601137



Nikkaji J1.925.921H
PubChem 17756936
SureChEMBL SCHEMBL8791764
ZINC ZINC000013814889

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