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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31195
CHEMBL31195
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H13NO2

Additional synonyms for CHEMBL31195 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC1CCc2c(O)c(O)ccc12
Standard InChI InChI=1S/C10H13NO2/c11-5-6-1-2-8-7(6)3-4-9(12)10(8)13/h3-4,6 ...
Download InChI
Standard InChI Key MSELERFZQGXIMH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31195

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
179.2 179.0946 1.09 1 66.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.14 9.84 .38 -1.96 1 13 0.57

Structural Alerts

There are 2 structural alerts for CHEMBL31195. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSELERFZQGXIMH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31195



PubChem 13538579

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