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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2429914
CHEMBL2429914
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H12N2O6

Additional synonyms for CHEMBL2429914 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)OC(=O)C(=Cc2c[nH]c3ccc(cc23)[N+](=O)[O-])C(=O)O1
Standard InChI InChI=1S/C15H12N2O6/c1-15(2)22-13(18)11(14(19)23-15)5-8-7-16 ...
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Standard InChI Key HSTGNOVFTYNSCA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2429914

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
316.3 316.0695 2.3 2 111.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.8 - -.05 -.05 2 23 0.3

Structural Alerts

There are 12 structural alerts for CHEMBL2429914. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSTGNOVFTYNSCA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2429914



PubChem 56956930
PubChem: Thomson Pharma 135670643
ZINC ZINC000096929599

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