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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1570572
CHEMBL1570572
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13N3O5

Additional synonyms for CHEMBL1570572 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC2CC2
Standard InChI InChI=1S/C12H13N3O5/c13-9-4-1-7(5-10(9)15(18)19)12(17)20-6-1 ...
Download InChI
Standard InChI Key MJHZBJQWVGYZNW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1570572

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
279.3 279.0855 0.61 5 124.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.61 - 1.16 1.16 1 20 0.35

Structural Alerts

There are 9 structural alerts for CHEMBL1570572. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MJHZBJQWVGYZNW-UHFFFAOYSA-N
PubChem SID: 24836574

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1570572



eMolecules 15255939
Mcule MCULE-7279317260
MolPort MolPort-004-269-788
PubChem 4387529
ZINC ZINC000006269015

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