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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11830
CHEMBL11830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO5

Additional synonyms for CHEMBL11830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC1C(=O)N\C(=C/CCC(=O)O)\C(=O)O
Standard InChI InChI=1S/C12H17NO5/c1-12(2)6-7(12)10(16)13-8(11(17)18)4-3-5- ...
Download InChI
Standard InChI Key SYZURCIVHPUSDN-YWEYNIOJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11830

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
255.3 255.1107 0.98 6 103.7 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.92 - 0 -4.73 0 18 0.61

Structural Alerts

There are 5 structural alerts for CHEMBL11830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SYZURCIVHPUSDN-YWEYNIOJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11830



BindingDB 50023971
PubChem 13505568
SureChEMBL SCHEMBL9747244

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