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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13571
CHEMBL13571
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N4O3

Additional synonyms for CHEMBL13571 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\N=C(\NC#N)/C1=CC(C)(C)Oc2ccc(cc12)[N+](=O)[O-]
Standard InChI InChI=1S/C14H14N4O3/c1-14(2)7-11(13(16-3)17-8-15)10-6-9(18(1 ...
Download InChI
Standard InChI Key NCROWIXAWJQKBX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13571

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
286.3 286.1066 2.25 2 100.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.1 3.1 1 21 0.22

Structural Alerts

There are 12 structural alerts for CHEMBL13571. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NCROWIXAWJQKBX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13571



IBM Patent System EDB9FE26EE25F99116147A5E4DA6DCC0
PubChem 15234743
SureChEMBL SCHEMBL8795889
ZINC ZINC000034505249

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