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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11321
CHEMBL11321
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18BrNO3

Additional synonyms for CHEMBL11321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC1C(=O)N\C(=C/CCCBr)\C(=O)O
Standard InChI InChI=1S/C12H18BrNO3/c1-12(2)7-8(12)10(15)14-9(11(16)17)5-3- ...
Download InChI
Standard InChI Key KMGHZFICBZGHCX-UITAMQMPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11321

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
304.2 303.047 2.29 6 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.03 - 1.37 -1.9 0 17 0.45

Structural Alerts

There are 14 structural alerts for CHEMBL11321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMGHZFICBZGHCX-UITAMQMPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11321



BindingDB 50024063
PubChem 44267649
SureChEMBL SCHEMBL9748679

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