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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL191507
CHEMBL191507
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17NO3

Additional synonyms for CHEMBL191507 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1C=CC(NCc2ccccc2)C(O)C1O
Standard InChI InChI=1S/C13H17NO3/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1 ...
Download InChI
Standard InChI Key KBEJCSPRYFMBJJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL191507

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
235.3 235.1208 -0.2 3 72.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.64 7.94 -.53 -1.05 1 17 0.55

Structural Alerts

There are 1 structural alerts for CHEMBL191507. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBEJCSPRYFMBJJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL191507



BindingDB 50166775
PubChem 44399355

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