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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970098
CHEMBL1970098
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2O3

Additional synonyms for CHEMBL1970098 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(N)c(c1)C(O)CCNC(=O)C
Standard InChI InChI=1S/C12H18N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11( ...
Download InChI
Standard InChI Key FSLGWVXOYYWJRH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970098

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
238.3 238.1317 0.84 5 84.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.72 -1.75 -1.75 1 17 0.66

Structural Alerts

There are 4 structural alerts for CHEMBL1970098. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FSLGWVXOYYWJRH-UHFFFAOYSA-N
PubChem SID: 521944

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970098



PubChem 390661

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