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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308780
CHEMBL1308780
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O4

Additional synonyms for CHEMBL1308780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1=C(C)NC(=O)NC1c2oc(C)cc2
Standard InChI InChI=1S/C13H16N2O4/c1-4-18-12(16)10-8(3)14-13(17)15-11(10)9 ...
Download InChI
Standard InChI Key QWVIOSJFVHTZTR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308780

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
264.3 264.111 1.78 3 80.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.06 - 2.42 2.42 1 19 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL1308780. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QWVIOSJFVHTZTR-UHFFFAOYSA-N
PubChem SID: 7967735

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308780



eMolecules 709481 1433730
Mcule MCULE-4938770969
MolPort MolPort-001-563-941 MolPort-000-427-199
Nikkaji J3.506.000F
PubChem 2817094

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