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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1896533
CHEMBL1896533
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N2O2

Additional synonyms for CHEMBL1896533 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C=NCCCCCCN=C=O
Standard InChI InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Standard InChI Key RRAMGCGOFNQTLD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1896533

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
168.2 168.0899 1.22 7 58.86 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.45 3.45 0 12 0.33

Structural Alerts

There are 13 structural alerts for CHEMBL1896533. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRAMGCGOFNQTLD-UHFFFAOYSA-N
PubChem SID: 144209404 SID: 144210481 SID: 26757592

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1896533



ACToR 133394-59-9 822-06-0
ChEBI 53578
eMolecules 506422
EPA CompTox Dashboard DTXSID4024143
FDA SRS 0I70A3I1UF
Guide to Pharmacology 6291
IBM Patent System 090C39DA060A05FB767234D39CD3E32F
Mcule MCULE-6968884658
MolPort MolPort-001-781-488
Nikkaji J13.123G
NMRShiftDB 10006295
PubChem 13192
PubChem: Thomson Pharma 14916253
SureChEMBL SCHEMBL15038
ZINC ZINC000001718505

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