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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126311
CHEMBL126311
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO4

Additional synonyms for CHEMBL126311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(C)N)c(OC)c2OCOc12
Standard InChI InChI=1S/C12H17NO4/c1-7(13)4-8-5-9(14-2)11-12(10(8)15-3)17-6 ...
Download InChI
Standard InChI Key GRGRGLVMGTVCNZ-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL126311. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL126311

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
239.3 239.1158 1.37 4 62.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 .58 -1.43 1 17 0.86

Compound Cross References

ChemSpider ChemSpider:GRGRGLVMGTVCNZ-UHFFFAOYSA-N
Wikipedia DMMDA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126311



IBM Patent System BD2B2901E689B196D1D1661ED044B6F3
Nikkaji J273.482F
PubChem 44349928
SureChEMBL SCHEMBL2563162

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