ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL138634
CHEMBL138634
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H16BrNO2

Additional synonyms for CHEMBL138634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].C[N+](C)(C)Cc1cccc(O)c1O
Standard InChI InChI=1S/C10H15NO2.BrH/c1-11(2,3)7-8-5-4-6-9(12)10(8)13;/h4- ...
Download InChI
Standard InChI Key YQJKPVAHACMLMB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL138634

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
182.2 182.1176 1.3 2 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.56 - -2.92 -2.81 1 13 0.53

Structural Alerts

There are 8 structural alerts for CHEMBL138634. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQJKPVAHACMLMB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL138634



PubChem 44358734

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