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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1971405
CHEMBL1971405
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2O3

Additional synonyms for CHEMBL1971405 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C(CCO)CC1N2C=CC(=O)NC2=O
Standard InChI InChI=1S/C12H18N2O3/c1-12(2)8(4-6-15)7-9(12)14-5-3-10(16)13- ...
Download InChI
Standard InChI Key VGTUOOXWIVLHSR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1971405

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
238.3 238.1317 0.51 3 75.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.68 - -.08 -.09 1 17 0.81

Structural Alerts

There are 1 structural alerts for CHEMBL1971405. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGTUOOXWIVLHSR-UHFFFAOYSA-N
PubChem SID: 526917

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1971405



PubChem 395602

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