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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14031
CHEMBL14031
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N3O6

Additional synonyms for CHEMBL14031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(O)nc(O)c1\C=C\C(=O)ON2C(=O)CCCC2=O
Standard InChI InChI=1S/C13H13N3O6/c1-7-8(12(20)15-13(21)14-7)5-6-11(19)22- ...
Download InChI
Standard InChI Key NSOQNTZEYPNPNN-AATRIKPKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14031

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
307.3 307.0804 0.21 3 129.92 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.82 14.04 -.77 -4.25 1 22 0.6

Structural Alerts

There are 14 structural alerts for CHEMBL14031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NSOQNTZEYPNPNN-AATRIKPKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14031



PubChem 44269171
ZINC ZINC000043322860

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