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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL299786
CHEMBL299786
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H11NO3

Additional synonyms for CHEMBL299786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC1OCc2c(O)c(O)ccc12
Standard InChI InChI=1S/C9H11NO3/c10-3-8-5-1-2-7(11)9(12)6(5)4-13-8/h1-2,8, ...
Download InChI
Standard InChI Key WKBXDYPKIPBECR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL299786

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
181.2 181.0739 0.63 1 75.71 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.53 9.08 .02 -1.63 1 13 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL299786. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WKBXDYPKIPBECR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL299786



IBM Patent System 313D7667444F04FFC4A8683C198D3A96
PubChem 13387299
SureChEMBL SCHEMBL10928346

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